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NIH-ZINC04093571

 MMsINC code: MMs02531008
Type: Neutral
Formula: C26H34N4O3
SMILES:   O=C(N(CC(=O)NC1CCCCC1)c1cc(cc(c1)C)C)CCC(=O)Nc1nccc(c1)C
InChI:   InChI=1/C26H34N4O3/c1-18-11-12-27-23(16-18)29-24(31)9-10-26(33)30(22-14-19(2)13-20(3)15-22)17-25(32)28-21-7-5-4-6-8-21/h11-16,21H,4-10,17H2,1-3H3,(H,28,32)(H,27,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.583 g/mol  logS: -5.35984  SlogP: 4.20766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766503  Sterimol/B1: 2.55368  Sterimol/B2: 4.46824  Sterimol/B3: 4.49427
  Sterimol/B4: 10.3626  Sterimol/L: 21.8527 
 
 Surface and Volume Properties
  Accessible surface: 812.452  Positive charged surface: 587.183  Negative charged surface: 225.269  Volume: 455.25
  Hydrophobic surface: 692.709  Hydrophilic surface: 119.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.