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COMGENEX-ZINC04504027

 MMsINC code: MMs01142433
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C(Nc1ccc(cc1)CC)N(Cc1n(ccc1)Cc1cc(ccc1)C)CC=C
InChI:   InChI=1/C25H29N3O/c1-4-15-28(25(29)26-23-13-11-21(5-2)12-14-23)19-24-10-7-16-27(24)18-22-9-6-8-20(3)17-22/h4,6-14,16-17H,1,5,15,18-19H2,2-3H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -5.30744  SlogP: 6.16009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119362  Sterimol/B1: 4.47419  Sterimol/B2: 4.5052  Sterimol/B3: 5.06863
  Sterimol/B4: 7.48935  Sterimol/L: 19.4598 
 
 Surface and Volume Properties
  Accessible surface: 706.517  Positive charged surface: 422.361  Negative charged surface: 284.156  Volume: 412.75
  Hydrophobic surface: 582.277  Hydrophilic surface: 124.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.