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CHEMDIV-ZINC04961917

 MMsINC code: MMs00974778
Type: Neutral
Formula: C24H26N4O3
SMILES:   O1CCN(CC1)c1cc(NCCN2CCCC2)c2c3c1noc3-c1c(cccc1)C2=O
InChI:   InChI=1/C24H26N4O3/c29-23-16-5-1-2-6-17(16)24-21-20(23)18(25-7-10-27-8-3-4-9-27)15-19(22(21)26-31-24)28-11-13-30-14-12-28/h1-2,5-6,15,25H,3-4,7-14H2

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Potential Energy
Epot(MMFF94)=220.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -5.16602  SlogP: 3.3835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551908  Sterimol/B1: 3.35911  Sterimol/B2: 3.54743  Sterimol/B3: 3.82809
  Sterimol/B4: 10.1727  Sterimol/L: 17.5962 
 
 Surface and Volume Properties
  Accessible surface: 698.659  Positive charged surface: 513.53  Negative charged surface: 179.593  Volume: 395.375
  Hydrophobic surface: 598.109  Hydrophilic surface: 100.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00974779
CHEMDIV-ZINC04961917