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CHEMDIV-ZINC06752843

 MMsINC code: MMs01016036
Type: Neutral
Formula: C23H25N3O3
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(CCCOC)C2=O)c1ccc(cc1)CC
InChI:   InChI=1/C23H25N3O3/c1-3-15-9-11-16(12-10-15)22-19-20(17-7-4-5-8-18(17)27)24-25-21(19)23(28)26(22)13-6-14-29-2/h4-5,7-12,22,27H,3,6,13-14H2,1-2H3,(H,24,25)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=107.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -5.27106  SlogP: 4.02187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123315  Sterimol/B1: 2.426  Sterimol/B2: 2.53499  Sterimol/B3: 5.27583
  Sterimol/B4: 10.3881  Sterimol/L: 17.0281 
 
 Surface and Volume Properties
  Accessible surface: 663.327  Positive charged surface: 466.105  Negative charged surface: 197.222  Volume: 380.25
  Hydrophobic surface: 485.948  Hydrophilic surface: 177.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.