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IBS-ZINC06665407

 MMsINC code: MMs01964372
Type: Neutral
Formula: C22H25N3O3
SMILES:   O(CCCn1c2c(nc1C1CC(=O)N(C1)C)cccc2)c1cc(OC)ccc1
InChI:   InChI=1/C22H25N3O3/c1-24-15-16(13-21(24)26)22-23-19-9-3-4-10-20(19)25(22)11-6-12-28-18-8-5-7-17(14-18)27-2/h3-5,7-10,14,16H,6,11-13,15H2,1-2H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=69.5659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -3.63421  SlogP: 3.7261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711109  Sterimol/B1: 2.07157  Sterimol/B2: 2.54705  Sterimol/B3: 5.23723
  Sterimol/B4: 11.8019  Sterimol/L: 17.9144 
 
 Surface and Volume Properties
  Accessible surface: 686.198  Positive charged surface: 485.156  Negative charged surface: 201.042  Volume: 376.125
  Hydrophobic surface: 608.161  Hydrophilic surface: 78.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.