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COMGENEX-ZINC06739486

 MMsINC code: MMs01198365
Type: Neutral
Formula: C25H32N2O4
SMILES:   O(C(=O)c1n(C)c(C)c(C(=O)C(N(C(=O)c2ccc(cc2)CC)CC=C)C)c1C)CC
InChI:   InChI=1/C25H32N2O4/c1-8-15-27(24(29)20-13-11-19(9-2)12-14-20)18(6)23(28)21-16(4)22(25(30)31-10-3)26(7)17(21)5/h8,11-14,18H,1,9-10,15H2,2-7H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.541 g/mol  logS: -5.0098  SlogP: 4.63981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513584  Sterimol/B1: 4.03428  Sterimol/B2: 4.07491  Sterimol/B3: 4.89619
  Sterimol/B4: 5.24674  Sterimol/L: 22.715 
 
 Surface and Volume Properties
  Accessible surface: 735.101  Positive charged surface: 488.448  Negative charged surface: 246.653  Volume: 431.5
  Hydrophobic surface: 562.664  Hydrophilic surface: 172.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.