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COMGENEX-ZINC06736055

 MMsINC code: MMs01198082
Type: Neutral
Formula: C25H32N2O
SMILES:   O=C(NCCC(C)C)CC(c1ccc(cc1)C)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C25H32N2O/c1-5-19-7-6-8-21-23(16-27-25(19)21)22(20-11-9-18(4)10-12-20)15-24(28)26-14-13-17(2)3/h6-12,16-17,22,27H,5,13-15H2,1-4H3,(H,26,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.544 g/mol  logS: -6.11579  SlogP: 5.72299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776168  Sterimol/B1: 2.72064  Sterimol/B2: 4.30132  Sterimol/B3: 5.68504
  Sterimol/B4: 8.14688  Sterimol/L: 19.7649 
 
 Surface and Volume Properties
  Accessible surface: 720.58  Positive charged surface: 480.977  Negative charged surface: 235.173  Volume: 407.125
  Hydrophobic surface: 591.377  Hydrophilic surface: 129.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.