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IFLAB-ZINC04359870

 MMsINC code: MMs02047659
Type: Neutral
Formula: C24H23N3O2
SMILES:   O=C1N(CC(NC(=O)NC(c2ccccc2)c2ccccc2)C1)c1ccccc1
InChI:   InChI=1/C24H23N3O2/c28-22-16-20(17-27(22)21-14-8-3-9-15-21)25-24(29)26-23(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,20,23H,16-17H2,(H2,25,26,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -5.06133  SlogP: 3.9762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107044  Sterimol/B1: 2.37567  Sterimol/B2: 3.09897  Sterimol/B3: 5.61332
  Sterimol/B4: 9.1906  Sterimol/L: 17.3619 
 
 Surface and Volume Properties
  Accessible surface: 681.101  Positive charged surface: 389.044  Negative charged surface: 292.057  Volume: 381.125
  Hydrophobic surface: 600.946  Hydrophilic surface: 80.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.