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CHEMDIV-ZINC02715237

 MMsINC code: MMs00885479
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.218 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: 0.0705478  Sterimol/B1: 4.25089  Sterimol/B2: 4.66214  Sterimol/B3: 5.44478
  Sterimol/B4: 6.02184  Sterimol/L: 19.442 
 
 Surface and Volume Properties
  Accessible surface: 702.615  Positive charged surface: 500.257  Negative charged surface: 199.102  Volume: 435.125
  Hydrophobic surface: 581.005  Hydrophilic surface: 121.61
 
 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.