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ENAMINE-ZINC02644759

MMsINC code: MMs01271314

Type: Neutral
Formula: C24H21N3O3
SMILES:   O(c1ccccc1NC(=O)C1=NN(CCC)C(=O)c2c1cccc2)c1ccccc1
InChI:   InChI=1/C24H21N3O3/c1-2-16-27-24(29)19-13-7-6-12-18(19)22(26-27)23(28)25-20-14-8-9-15-21(20)30-17-10-4-3-5-11-17/h3-15H,2,16H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=140.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -6.39358  SlogP: 4.6875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440014  Sterimol/B1: 2.05293  Sterimol/B2: 3.4651  Sterimol/B3: 3.87134
  Sterimol/B4: 11.5039  Sterimol/L: 17.4612 
 
 Surface and Volume Properties
  Accessible surface: 685.286  Positive charged surface: 416.36  Negative charged surface: 268.925  Volume: 383.75
  Hydrophobic surface: 592.105  Hydrophilic surface: 93.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.