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CHEMDIV-ZINC02715230

 MMsINC code: MMs00885477
Type: Neutral
Formula: C27H30N4O
SMILES:   O(CC)c1ccc(-n2cc(c3c2ncnc3N2CC(CC(C2)C)C)-c2ccccc2)cc1
InChI:   InChI=1/C27H30N4O/c1-4-32-23-12-10-22(11-13-23)31-17-24(21-8-6-5-7-9-21)25-26(28-18-29-27(25)31)30-15-19(2)14-20(3)16-30/h5-13,17-20H,4,14-16H2,1-3H3/t19-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.564 g/mol  logS: -7.7329  SlogP: 5.9685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779859  Sterimol/B1: 4.74662  Sterimol/B2: 4.91176  Sterimol/B3: 4.93388
  Sterimol/B4: 6.85559  Sterimol/L: 19.7127 
 
 Surface and Volume Properties
  Accessible surface: 727.804  Positive charged surface: 498.55  Negative charged surface: 226.029  Volume: 436.125
  Hydrophobic surface: 594.925  Hydrophilic surface: 132.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.