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CHEMBRIDGE-ZINC00641561

 MMsINC code: MMs00637489
Type: Neutral
Formula: C20H22N4O2
SMILES:   O1CCCC1CNc1nc(nc2c1cccc2)Nc1cc(OC)ccc1
InChI:   InChI=1/C20H22N4O2/c1-25-15-7-4-6-14(12-15)22-20-23-18-10-3-2-9-17(18)19(24-20)21-13-16-8-5-11-26-16/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H2,21,22,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -5.2096  SlogP: 3.9729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270367  Sterimol/B1: 2.41994  Sterimol/B2: 4.00728  Sterimol/B3: 5.18454
  Sterimol/B4: 6.49146  Sterimol/L: 18.2858 
 
 Surface and Volume Properties
  Accessible surface: 639.543  Positive charged surface: 460.221  Negative charged surface: 174.477  Volume: 341
  Hydrophobic surface: 552.079  Hydrophilic surface: 87.464
 
 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.