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PUBCHEM-ZINC01327976

 MMsINC code: MMs02797167
Type: Neutral
Formula: C20H21N3O3
SMILES:   O(C)c1ccc(NC(=O)CC(CC=2NC(=O)c3c(N=2)cccc3)C)cc1
InChI:   InChI=1/C20H21N3O3/c1-13(12-19(24)21-14-7-9-15(26-2)10-8-14)11-18-22-17-6-4-3-5-16(17)20(25)23-18/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,23,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -4.71909  SlogP: 3.5236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202061  Sterimol/B1: 2.29064  Sterimol/B2: 3.82006  Sterimol/B3: 4.27771
  Sterimol/B4: 5.96347  Sterimol/L: 19.8942 
 
 Surface and Volume Properties
  Accessible surface: 629.647  Positive charged surface: 417.786  Negative charged surface: 211.861  Volume: 338
  Hydrophobic surface: 486.991  Hydrophilic surface: 142.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.