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CHEMDIV-ZINC06795081

MMsINC code: MMs01025000

Type: Neutral
Formula: C21H24N2O3
SMILES:   O(C)c1cc2n(C)c(C(O)=O)c(c2cc1)CNCc1ccc(cc1)CC
InChI:   InChI=1/C21H24N2O3/c1-4-14-5-7-15(8-6-14)12-22-13-18-17-10-9-16(26-3)11-19(17)23(2)20(18)21(24)25/h5-11,22H,4,12-13H2,1-3H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.6434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -4.23903  SlogP: 4.62927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740976  Sterimol/B1: 3.13192  Sterimol/B2: 4.64059  Sterimol/B3: 4.87785
  Sterimol/B4: 7.65718  Sterimol/L: 17.9086 
 
 Surface and Volume Properties
  Accessible surface: 648.618  Positive charged surface: 452.921  Negative charged surface: 190.969  Volume: 353.125
  Hydrophobic surface: 514.08  Hydrophilic surface: 134.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.