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COMGENEX-ZINC06872269

 MMsINC code: MMs01219245
Type: Neutral
Formula: C23H25N3O3
SMILES:   O1N=C(CC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1)c1ccccc1
InChI:   InChI=1/C23H25N3O3/c27-22(21-16-19(25-29-21)18-11-5-2-6-12-18)24-20(15-17-9-3-1-4-10-17)23(28)26-13-7-8-14-26/h1-6,9-12,20-21H,7-8,13-16H2,(H,24,27)/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.569  SlogP: 2.52947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530793  Sterimol/B1: 2.18664  Sterimol/B2: 2.95956  Sterimol/B3: 4.15425
  Sterimol/B4: 8.82679  Sterimol/L: 19.036 
 
 Surface and Volume Properties
  Accessible surface: 669.358  Positive charged surface: 399.278  Negative charged surface: 270.08  Volume: 387.25
  Hydrophobic surface: 561.984  Hydrophilic surface: 107.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.