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COMGENEX-ZINC04514626

 MMsINC code: MMs01144101
Type: Neutral
Formula: C26H31N3O
SMILES:   O=C(Nc1ccc(cc1)C(C)C)N(Cc1n(ccc1)Cc1cc(ccc1)C)CC=C
InChI:   InChI=1/C26H31N3O/c1-5-15-29(26(30)27-24-13-11-23(12-14-24)20(2)3)19-25-10-7-16-28(25)18-22-9-6-8-21(4)17-22/h5-14,16-17,20H,1,15,18-19H2,2-4H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.554 g/mol  logS: -5.82266  SlogP: 6.72112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050627  Sterimol/B1: 3.63392  Sterimol/B2: 4.14064  Sterimol/B3: 4.35338
  Sterimol/B4: 7.99703  Sterimol/L: 21.0622 
 
 Surface and Volume Properties
  Accessible surface: 730.986  Positive charged surface: 452.426  Negative charged surface: 278.56  Volume: 428.875
  Hydrophobic surface: 604.253  Hydrophilic surface: 126.733
 
 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.