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IBS-ZINC02438309

 MMsINC code: MMs01864392
Type: Neutral
Formula: C18H26N6O2
SMILES:   O=C1NC2C(NC1CC(=O)N1CCN(CC1)c1ncccn1)CCCC2
InChI:   InChI=1/C18H26N6O2/c25-16(12-15-17(26)22-14-5-2-1-4-13(14)21-15)23-8-10-24(11-9-23)18-19-6-3-7-20-18/h3,6-7,13-15,21H,1-2,4-5,8-12H2,(H,22,26)/t13-,14+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=115.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.446 g/mol  logS: -1.9585  SlogP: -0.0855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537703  Sterimol/B1: 3.44906  Sterimol/B2: 4.03731  Sterimol/B3: 4.30027
  Sterimol/B4: 4.38759  Sterimol/L: 18.8839 
 
 Surface and Volume Properties
  Accessible surface: 612.725  Positive charged surface: 498.694  Negative charged surface: 114.032  Volume: 339.25
  Hydrophobic surface: 489.929  Hydrophilic surface: 122.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.