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CHEMDIV-ZINC02715220

 MMsINC code: MMs00885473
Type: Neutral
Formula: C35H32N4O
SMILES:   O(CC)c1ccc(-n2cc(c3c2ncnc3NCCC(c2ccccc2)c2ccccc2)-c2ccccc2)c
c1
InChI:   InChI=1/C35H32N4O/c1-2-40-30-20-18-29(19-21-30)39-24-32(28-16-10-5-11-17-28)33-34(37-25-38-35(33)39)36-23-22-31(26-12-6-3-7-13-26)27-14-8-4-9-15-27/h3-21,24-25,31H,2,22-23H2,1H3,(H,36,37,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.668 g/mol  logS: -10.1179  SlogP: 8.1203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518896  Sterimol/B1: 4.00881  Sterimol/B2: 5.42251  Sterimol/B3: 5.59571
  Sterimol/B4: 8.41746  Sterimol/L: 23.6488 
 
 Surface and Volume Properties
  Accessible surface: 887.884  Positive charged surface: 552.593  Negative charged surface: 331.396  Volume: 535
  Hydrophobic surface: 789.175  Hydrophilic surface: 98.709
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.