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CHEMDIV-ZINC05151959

 MMsINC code: MMs00993122
Type: Neutral
Formula: C27H30N4O
SMILES:   O=C(Nc1ccc(cc1)CC)CCc1c(c2c(nc1C)n(nc2C)-c1ccc(cc1)C)C
InChI:   InChI=1/C27H30N4O/c1-6-21-9-11-22(12-10-21)29-25(32)16-15-24-18(3)26-20(5)30-31(27(26)28-19(24)4)23-13-7-17(2)8-14-23/h7-14H,6,15-16H2,1-5H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.301 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: 0.0288366  Sterimol/B1: 2.92146  Sterimol/B2: 3.91526  Sterimol/B3: 5.124
  Sterimol/B4: 6.04453  Sterimol/L: 24.1812 
 
 Surface and Volume Properties
  Accessible surface: 779.675  Positive charged surface: 477.658  Negative charged surface: 295.752  Volume: 440.625
  Hydrophobic surface: 701.238  Hydrophilic surface: 78.437
 
 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.