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CHEMDIV-ZINC06839333

 MMsINC code: MMs01045292
Type: Neutral
Formula: C20H22N2O2
SMILES:   o1nc(c2cc(ccc12)C)CC(=O)N(CC)c1ccc(cc1)CC
InChI:   InChI=1/C20H22N2O2/c1-4-15-7-9-16(10-8-15)22(5-2)20(23)13-18-17-12-14(3)6-11-19(17)24-21-18/h6-12H,4-5,13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -5.74657  SlogP: 4.29416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126451  Sterimol/B1: 2.03685  Sterimol/B2: 4.03895  Sterimol/B3: 4.57082
  Sterimol/B4: 9.0779  Sterimol/L: 15.7125 
 
 Surface and Volume Properties
  Accessible surface: 604.289  Positive charged surface: 367.145  Negative charged surface: 233.245  Volume: 330
  Hydrophobic surface: 515.688  Hydrophilic surface: 88.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.