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NIH-ZINC06577583

 MMsINC code: MMs02541904
Type: Neutral
Formula: C26H38N4O4
SMILES:   O=C1N(Cc2c1c(ccc2)C(=O)NCC1CCN(C1)CC(C)C)C1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C26H38N4O4/c1-4-34-26(33)29-12-9-21(10-13-29)30-17-20-6-5-7-22(23(20)25(30)32)24(31)27-14-19-8-11-28(16-19)15-18(2)3/h5-7,18-19,21H,4,8-17H2,1-3H3,(H,27,31)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.614 g/mol  logS: -3.77212  SlogP: 3.2374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364914  Sterimol/B1: 2.49401  Sterimol/B2: 2.51807  Sterimol/B3: 4.99736
  Sterimol/B4: 13.1287  Sterimol/L: 20.7059 
 
 Surface and Volume Properties
  Accessible surface: 833.232  Positive charged surface: 647.822  Negative charged surface: 185.41  Volume: 471.625
  Hydrophobic surface: 685.33  Hydrophilic surface: 147.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02541905
NIH-ZINC06577583