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NCID-ZINC05842038

 MMsINC code: MMs02505834
Type: Neutral
Formula: C34H44N4O6
SMILES:   O=C1c2c(ccc(NC(=O)CCN3CCCCC3CCO)c2)C(=O)c2c1ccc(NC(=O)CCN1CC
CCC1CCO)c2
InChI:   InChI=1/C34H44N4O6/c39-19-13-25-5-1-3-15-37(25)17-11-31(41)35-23-7-9-27-29(21-23)33(43)28-10-8-24(22-30(28)34(27)44)36-32(42)12-18-38-16-4-2-6-26(38)14-20-40/h7-10,21-22,25-26,39-40H,1-6,11-20H2,(H,35,41)(H,36,42)/t25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 604.748 g/mol  logS: -5.35556  SlogP: 3.593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0098344  Sterimol/B1: 2.11451  Sterimol/B2: 4.53685  Sterimol/B3: 4.6776
  Sterimol/B4: 6.86216  Sterimol/L: 29.4099 
 
 Surface and Volume Properties
  Accessible surface: 990.882  Positive charged surface: 723.246  Negative charged surface: 267.636  Volume: 580
  Hydrophobic surface: 723.581  Hydrophilic surface: 267.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02505835
NCID-ZINC05842038