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NCID-ZINC01567043

 MMsINC code: MMs02228157
Type: Neutral
Formula: C23H27N3O3
SMILES:   O1C(=CC(NC(=O)C)CC1OC)C1N(CCN1c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H27N3O3/c1-17(27)24-18-15-21(29-22(16-18)28-2)23-25(19-9-5-3-6-10-19)13-14-26(23)20-11-7-4-8-12-20/h3-12,15,18,22-23H,13-14,16H2,1-2H3,(H,24,27)/t18-,22-/m1/s1

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Potential Energy
Epot(MMFF94)=212.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -4.20975  SlogP: 3.1207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.459426  Sterimol/B1: 2.74345  Sterimol/B2: 4.73148  Sterimol/B3: 7.64915
  Sterimol/B4: 8.47538  Sterimol/L: 14.6413 
 
 Surface and Volume Properties
  Accessible surface: 650.101  Positive charged surface: 432.755  Negative charged surface: 217.345  Volume: 387.875
  Hydrophobic surface: 583.328  Hydrophilic surface: 66.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.