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CHEMDIV-ZINC05150809

 MMsINC code: MMs00992986
Type: Neutral
Formula: C27H30N4O
SMILES:   O=C(NCCc1cc(ccc1)C)CCc1c(c2c(nc1C)n(nc2C)-c1ccccc1)C
InChI:   InChI=1/C27H30N4O/c1-18-9-8-10-22(17-18)15-16-28-25(32)14-13-24-19(2)26-21(4)30-31(27(26)29-20(24)3)23-11-6-5-7-12-23/h5-12,17H,13-16H2,1-4H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.564 g/mol  logS: -6.8579  SlogP: 4.94562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291228  Sterimol/B1: 2.89515  Sterimol/B2: 3.40517  Sterimol/B3: 3.96552
  Sterimol/B4: 8.07573  Sterimol/L: 22.7144 
 
 Surface and Volume Properties
  Accessible surface: 776.335  Positive charged surface: 472.423  Negative charged surface: 298.776  Volume: 438.75
  Hydrophobic surface: 714.542  Hydrophilic surface: 61.793
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.