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ENAMINE-ZINC03332743

MMsINC code: MMs01377780

Type: Neutral
Formula: C18H21ClN2O
SMILES:   Clc1cc(ccc1)CN(CC(=O)NC(C)c1ccccc1)C
InChI:   InChI=1/C18H21ClN2O/c1-14(16-8-4-3-5-9-16)20-18(22)13-21(2)12-15-7-6-10-17(19)11-15/h3-11,14H,12-13H2,1-2H3,(H,20,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.832 g/mol  logS: -4.2583  SlogP: 4.0111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682979  Sterimol/B1: 2.74519  Sterimol/B2: 3.17513  Sterimol/B3: 4.53266
  Sterimol/B4: 5.94661  Sterimol/L: 18.2136 
 
 Surface and Volume Properties
  Accessible surface: 594.601  Positive charged surface: 345.268  Negative charged surface: 249.333  Volume: 314.625
  Hydrophobic surface: 537.698  Hydrophilic surface: 56.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01377781
ENAMINE-ZINC03332743