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IBS-ZINC05451265

 MMsINC code: MMs01948017
Type: Neutral
Formula: C25H29N3O3
SMILES:   o1nc(nc1CN(C(=O)CCc1ccccc1)C1CCCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C25H29N3O3/c1-30-22-15-13-20(14-16-22)25-26-23(31-27-25)18-28(21-10-6-3-7-11-21)24(29)17-12-19-8-4-2-5-9-19/h2,4-5,8-9,13-16,21H,3,6-7,10-12,17-18H2,1H3

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Potential Energy
Epot(MMFF94)=101.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -6.45668  SlogP: 5.30567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090482  Sterimol/B1: 3.87612  Sterimol/B2: 4.12781  Sterimol/B3: 4.5234
  Sterimol/B4: 9.10246  Sterimol/L: 18.7904 
 
 Surface and Volume Properties
  Accessible surface: 740.204  Positive charged surface: 495.526  Negative charged surface: 244.679  Volume: 420.75
  Hydrophobic surface: 658.472  Hydrophilic surface: 81.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.