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NCID-ZINC01707618

 MMsINC code: MMs02335784
Type: Neutral
Formula: C22H21N3O3
SMILES:   O(Cc1ccccc1)C(=O)NC(C(=O)NNc1ccccc1)c1ccccc1
InChI:   InChI=1/C22H21N3O3/c26-21(25-24-19-14-8-3-9-15-19)20(18-12-6-2-7-13-18)23-22(27)28-16-17-10-4-1-5-11-17/h1-15,20,24H,16H2,(H,23,27)(H,25,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -5.06945  SlogP: 4.1593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478936  Sterimol/B1: 3.29633  Sterimol/B2: 3.3466  Sterimol/B3: 4.25353
  Sterimol/B4: 7.86538  Sterimol/L: 20.6859 
 
 Surface and Volume Properties
  Accessible surface: 688.116  Positive charged surface: 383.525  Negative charged surface: 304.591  Volume: 365.5
  Hydrophobic surface: 580.648  Hydrophilic surface: 107.468
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.