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CHEMDIV-ZINC06900670

 MMsINC code: MMs01058893
Type: Neutral
Formula: C23H20N4O3
SMILES:   O1CCOc2c1cc(cc2)C(NC(=O)c1ccc(-n2c3ncccc3nc2)cc1)C
InChI:   InChI=1/C23H20N4O3/c1-15(17-6-9-20-21(13-17)30-12-11-29-20)26-23(28)16-4-7-18(8-5-16)27-14-25-19-3-2-10-24-22(19)27/h2-10,13-15H,11-12H2,1H3,(H,26,28)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.438 g/mol  logS: -5.99221  SlogP: 3.7782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032154  Sterimol/B1: 2.3314  Sterimol/B2: 2.69971  Sterimol/B3: 4.04215
  Sterimol/B4: 8.4989  Sterimol/L: 20.0864 
 
 Surface and Volume Properties
  Accessible surface: 683.884  Positive charged surface: 450.462  Negative charged surface: 233.422  Volume: 377
  Hydrophobic surface: 575.165  Hydrophilic surface: 108.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.