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NCID-ZINC06040283

 MMsINC code: MMs02518548
Type: Neutral
Formula: C30H32N4O
SMILES:   o1c(ccc1-c1ccc(cc1)C=1NC2C(N=1)CCCC2)-c1ccc(cc1)C=1NC2C(N=1)
CCCC2
InChI:   InChI=1/C30H32N4O/c1-2-6-24-23(5-1)31-29(32-24)21-13-9-19(10-14-21)27-17-18-28(35-27)20-11-15-22(16-12-20)30-33-25-7-3-4-8-26(25)34-30/h9-18,23-26H,1-8H2,(H,31,32)(H,33,34)/t23-,24+,25-,26+

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Potential Energy
Epot(MMFF94)=120.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.613 g/mol  logS: -8.46521  SlogP: 5.9356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169783  Sterimol/B1: 3.34307  Sterimol/B2: 3.97173  Sterimol/B3: 4.85456
  Sterimol/B4: 5.50595  Sterimol/L: 24.9082 
 
 Surface and Volume Properties
  Accessible surface: 805.971  Positive charged surface: 564.938  Negative charged surface: 241.033  Volume: 465.5
  Hydrophobic surface: 742.977  Hydrophilic surface: 62.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.