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COMGENEX-ZINC06712399

 MMsINC code: MMs01191851
Type: Neutral
Formula: C27H37N3O2
SMILES:   O=C(NC(CC)C)c1cc(NC(=O)CCCCCC)ccc1N1CCc2c(C1)cccc2
InChI:   InChI=1/C27H37N3O2/c1-4-6-7-8-13-26(31)29-23-14-15-25(24(18-23)27(32)28-20(3)5-2)30-17-16-21-11-9-10-12-22(21)19-30/h9-12,14-15,18,20H,4-8,13,16-17,19H2,1-3H3,(H,28,32)(H,29,31)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.612 g/mol  logS: -6.73848  SlogP: 5.95287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676057  Sterimol/B1: 3.51913  Sterimol/B2: 5.22201  Sterimol/B3: 5.50699
  Sterimol/B4: 6.82443  Sterimol/L: 23.1672 
 
 Surface and Volume Properties
  Accessible surface: 811.53  Positive charged surface: 586.082  Negative charged surface: 225.448  Volume: 458.125
  Hydrophobic surface: 685.735  Hydrophilic surface: 125.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.