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COMGENEX-ZINC06723074

 MMsINC code: MMs01193749
Type: Neutral
Formula: C25H35N3O2
SMILES:   O=C(N(Cc1cc(NC(=O)CC)ccc1N(C)C)C(C)C)C(CC)c1ccccc1
InChI:   InChI=1/C25H35N3O2/c1-7-22(19-12-10-9-11-13-19)25(30)28(18(3)4)17-20-16-21(26-24(29)8-2)14-15-23(20)27(5)6/h9-16,18,22H,7-8,17H2,1-6H3,(H,26,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.574 g/mol  logS: -4.96443  SlogP: 5.2983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256303  Sterimol/B1: 4.09033  Sterimol/B2: 5.49653  Sterimol/B3: 6.61022
  Sterimol/B4: 8.51931  Sterimol/L: 15.1881 
 
 Surface and Volume Properties
  Accessible surface: 719.254  Positive charged surface: 505.512  Negative charged surface: 213.741  Volume: 432.125
  Hydrophobic surface: 585.814  Hydrophilic surface: 133.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.