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ENAMINE-ZINC07060472

 MMsINC code: MMs01721555
Type: Neutral
Formula: C24H23N3O2
SMILES:   O(C)c1ccccc1NC(=O)NCC(c1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H23N3O2/c1-29-23-14-8-7-13-22(23)27-24(28)26-15-19(17-9-3-2-4-10-17)20-16-25-21-12-6-5-11-18(20)21/h2-14,16,19,25H,15H2,1H3,(H2,26,27,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -5.2403  SlogP: 5.1301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880428  Sterimol/B1: 3.58786  Sterimol/B2: 5.04154  Sterimol/B3: 5.42137
  Sterimol/B4: 6.88851  Sterimol/L: 17.9558 
 
 Surface and Volume Properties
  Accessible surface: 679.705  Positive charged surface: 428.735  Negative charged surface: 247.052  Volume: 378.625
  Hydrophobic surface: 580.905  Hydrophilic surface: 98.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.