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COMGENEX-ZINC06723255

 MMsINC code: MMs01193937
Type: Neutral
Formula: C25H35N3O2
SMILES:   O=C(N(Cc1cc(NC(=O)CC(C)C)ccc1N(C)C)CCC)c1cc(ccc1)C
InChI:   InChI=1/C25H35N3O2/c1-7-13-28(25(30)20-10-8-9-19(4)15-20)17-21-16-22(11-12-23(21)27(5)6)26-24(29)14-18(2)3/h8-12,15-16,18H,7,13-14,17H2,1-6H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.574 g/mol  logS: -5.56489  SlogP: 5.36442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128752  Sterimol/B1: 1.98348  Sterimol/B2: 2.79249  Sterimol/B3: 6.85389
  Sterimol/B4: 10.037  Sterimol/L: 18.0864 
 
 Surface and Volume Properties
  Accessible surface: 714.111  Positive charged surface: 510.764  Negative charged surface: 203.347  Volume: 432.625
  Hydrophobic surface: 594.147  Hydrophilic surface: 119.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.