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IBS-ZINC02422921

 MMsINC code: MMs01859080
Type: Neutral
Formula: C26H33N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)Cc1c2c(ccc1)cccc2)N(CCCC)CCCC)C
InChI:   InChI=1/C26H33N5O2/c1-5-7-16-30(17-8-6-2)25-27-23-22(24(32)29(4)26(33)28(23)3)31(25)18-20-14-11-13-19-12-9-10-15-21(19)20/h9-15H,5-8,16-18H2,1-4H3

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Potential Energy
Epot(MMFF94)=91.0689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.583 g/mol  logS: -6.95166  SlogP: 5.3994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.417662  Sterimol/B1: 2.04828  Sterimol/B2: 2.5149  Sterimol/B3: 9.36176
  Sterimol/B4: 9.39346  Sterimol/L: 15.5429 
 
 Surface and Volume Properties
  Accessible surface: 717.811  Positive charged surface: 518.099  Negative charged surface: 191.029  Volume: 450.25
  Hydrophobic surface: 586.824  Hydrophilic surface: 130.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.