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CHEMDIV-ZINC04881357

 MMsINC code: MMs00960362
Type: Neutral
Formula: C23H20N4O2
SMILES:   o1nc(c2CCc3c(-c12)cccc3)C(=O)Nc1nn(cc1)Cc1ccc(cc1)C
InChI:   InChI=1/C23H20N4O2/c1-15-6-8-16(9-7-15)14-27-13-12-20(25-27)24-23(28)21-19-11-10-17-4-2-3-5-18(17)22(19)29-26-21/h2-9,12-13H,10-11,14H2,1H3,(H,24,25,28)

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Potential Energy
Epot(MMFF94)=97.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.439 g/mol  logS: -5.9648  SlogP: 4.51206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320275  Sterimol/B1: 2.36917  Sterimol/B2: 2.78637  Sterimol/B3: 4.78685
  Sterimol/B4: 7.95382  Sterimol/L: 20.9591 
 
 Surface and Volume Properties
  Accessible surface: 676.509  Positive charged surface: 410.469  Negative charged surface: 266.041  Volume: 369.75
  Hydrophobic surface: 553.349  Hydrophilic surface: 123.16
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.