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COMGENEX-ZINC04212201

 MMsINC code: MMs01130725
Type: Neutral
Formula: C26H29N3O2
SMILES:   O=C(N1CCC(CC1)C)c1cc(NC(=O)c2c3c(ccc2)cccc3)ccc1N(C)C
InChI:   InChI=1/C26H29N3O2/c1-18-13-15-29(16-14-18)26(31)23-17-20(11-12-24(23)28(2)3)27-25(30)22-10-6-8-19-7-4-5-9-21(19)22/h4-12,17-18H,13-16H2,1-3H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -6.46967  SlogP: 5.0302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124479  Sterimol/B1: 2.3709  Sterimol/B2: 2.65606  Sterimol/B3: 6.15319
  Sterimol/B4: 10.2099  Sterimol/L: 16.3031 
 
 Surface and Volume Properties
  Accessible surface: 712.312  Positive charged surface: 487.733  Negative charged surface: 213.659  Volume: 416.75
  Hydrophobic surface: 640.438  Hydrophilic surface: 71.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.