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COMGENEX-ZINC04781719

 MMsINC code: MMs01160299
Type: Neutral
Formula: C26H29N3O2
SMILES:   O=C(NCCC)c1cc(NC(=O)c2c3c(ccc2)cccc3)ccc1N1CCCCC1
InChI:   InChI=1/C26H29N3O2/c1-2-15-27-25(30)23-18-20(13-14-24(23)29-16-6-3-7-17-29)28-26(31)22-12-8-10-19-9-4-5-11-21(19)22/h4-5,8-14,18H,2-3,6-7,15-17H2,1H3,(H,27,30)(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -6.58942  SlogP: 5.2222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039858  Sterimol/B1: 2.52886  Sterimol/B2: 3.0155  Sterimol/B3: 4.24676
  Sterimol/B4: 11.8722  Sterimol/L: 17.9699 
 
 Surface and Volume Properties
  Accessible surface: 734.547  Positive charged surface: 492.729  Negative charged surface: 231.03  Volume: 420.125
  Hydrophobic surface: 648.017  Hydrophilic surface: 86.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.