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PUBCHEM-ZINC06301020

 MMsINC code: MMs03665590
Type: Neutral
Formula: C23H22N4O3
SMILES:   o1cccc1CNc1nc(nn1C(=O)C(Oc1ccccc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C23H22N4O3/c1-16-10-12-18(13-11-16)21-25-23(24-15-20-9-6-14-29-20)27(26-21)22(28)17(2)30-19-7-4-3-5-8-19/h3-14,17H,15H2,1-2H3,(H,24,25,26)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=105.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -7.51388  SlogP: 4.83272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556689  Sterimol/B1: 2.40198  Sterimol/B2: 2.96898  Sterimol/B3: 4.43468
  Sterimol/B4: 14.1732  Sterimol/L: 17.388 
 
 Surface and Volume Properties
  Accessible surface: 730.539  Positive charged surface: 407.908  Negative charged surface: 322.632  Volume: 390.5
  Hydrophobic surface: 622.163  Hydrophilic surface: 108.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.