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CHEMDIV-ZINC05151997

 MMsINC code: MMs00993141
Type: Neutral
Formula: C27H30N4O
SMILES:   O=C(Nc1cc(ccc1)CC)CCc1c(c2c(nc1C)n(nc2C)-c1ccc(cc1)C)C
InChI:   InChI=1/C27H30N4O/c1-6-21-8-7-9-22(16-21)29-25(32)15-14-24-18(3)26-20(5)30-31(27(26)28-19(24)4)23-12-10-17(2)11-13-23/h7-13,16H,6,14-15H2,1-5H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.564 g/mol  logS: -7.84153  SlogP: 5.78782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447258  Sterimol/B1: 2.20391  Sterimol/B2: 3.91255  Sterimol/B3: 5.78622
  Sterimol/B4: 7.64455  Sterimol/L: 22.6237 
 
 Surface and Volume Properties
  Accessible surface: 766.052  Positive charged surface: 475.008  Negative charged surface: 285.816  Volume: 439.25
  Hydrophobic surface: 688.358  Hydrophilic surface: 77.694
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.