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COMGENEX-ZINC04720611

 MMsINC code: MMs01155689
Type: Neutral
Formula: C26H29N3O2
SMILES:   O=C1NC(=NC2=C1CN(CC2)C(=O)c1ccc(cc1)CCCC)Cc1cc(ccc1)C
InChI:   InChI=1/C26H29N3O2/c1-3-4-7-19-9-11-21(12-10-19)26(31)29-14-13-23-22(17-29)25(30)28-24(27-23)16-20-8-5-6-18(2)15-20/h5-6,8-12,15H,3-4,7,13-14,16-17H2,1-2H3,(H,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -7.1631  SlogP: 4.20856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636638  Sterimol/B1: 1.969  Sterimol/B2: 4.40988  Sterimol/B3: 4.43848
  Sterimol/B4: 8.91984  Sterimol/L: 20.3397 
 
 Surface and Volume Properties
  Accessible surface: 746.878  Positive charged surface: 506.63  Negative charged surface: 240.248  Volume: 419
  Hydrophobic surface: 617.874  Hydrophilic surface: 129.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.