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CHEMDIV-ZINC06900999

 MMsINC code: MMs01059033
Type: Neutral
Formula: C23H22N4O
SMILES:   O=C(NC(C)c1ccccc1)CCc1ccc(-n2c3ncccc3nc2)cc1
InChI:   InChI=1/C23H22N4O/c1-17(19-6-3-2-4-7-19)26-22(28)14-11-18-9-12-20(13-10-18)27-16-25-21-8-5-15-24-23(21)27/h2-10,12-13,15-17H,11,14H2,1H3,(H,26,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.456 g/mol  logS: -5.686  SlogP: 4.32597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332131  Sterimol/B1: 2.25971  Sterimol/B2: 2.62064  Sterimol/B3: 4.80205
  Sterimol/B4: 6.72561  Sterimol/L: 21.6226 
 
 Surface and Volume Properties
  Accessible surface: 690.229  Positive charged surface: 430.417  Negative charged surface: 259.812  Volume: 373.125
  Hydrophobic surface: 598.728  Hydrophilic surface: 91.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.