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CHEMDIV-ZINC02715225

 MMsINC code: MMs00885475
Type: Neutral
Formula: C27H24N4O
SMILES:   O(CC)c1ccc(-n2cc(c3c2ncnc3Nc2ccc(cc2)C)-c2ccccc2)cc1
InChI:   InChI=1/C27H24N4O/c1-3-32-23-15-13-22(14-16-23)31-17-24(20-7-5-4-6-8-20)25-26(28-18-29-27(25)31)30-21-11-9-19(2)10-12-21/h4-18H,3H2,1-2H3,(H,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.516 g/mol  logS: -8.74204  SlogP: 6.53822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306269  Sterimol/B1: 2.83635  Sterimol/B2: 3.7935  Sterimol/B3: 4.31093
  Sterimol/B4: 8.5623  Sterimol/L: 20.8764 
 
 Surface and Volume Properties
  Accessible surface: 730.911  Positive charged surface: 458.988  Negative charged surface: 267.402  Volume: 421.25
  Hydrophobic surface: 643.626  Hydrophilic surface: 87.285
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.