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PUBCHEM-ZINC00871688

 MMsINC code: MMs02740113
Type: Neutral
Formula: C22H21N3O3
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)Nc1ncccc1
InChI:   InChI=1/C22H21N3O3/c26-21(25-20-13-7-8-14-23-20)19(15-17-9-3-1-4-10-17)24-22(27)28-16-18-11-5-2-6-12-18/h1-14,19H,15-16H2,(H,24,27)(H,23,25,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -4.48675  SlogP: 3.82417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045782  Sterimol/B1: 2.40836  Sterimol/B2: 3.44312  Sterimol/B3: 3.4859
  Sterimol/B4: 9.76188  Sterimol/L: 18.647 
 
 Surface and Volume Properties
  Accessible surface: 661.85  Positive charged surface: 402.218  Negative charged surface: 259.632  Volume: 366.5
  Hydrophobic surface: 565.198  Hydrophilic surface: 96.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.