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IFLAB-ZINC02700219

MMsINC code: MMs01995947

Type: Neutral
Formula: C18H16ClNO
SMILES:   Clc1ccc(cc1)C1N(C(=O)C=C1C)c1ccc(cc1)C
InChI:   InChI=1/C18H16ClNO/c1-12-3-9-16(10-4-12)20-17(21)11-13(2)18(20)14-5-7-15(19)8-6-14/h3-11,18H,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.6958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.785 g/mol  logS: -5.1287  SlogP: 4.77812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141848  Sterimol/B1: 3.16096  Sterimol/B2: 4.61873  Sterimol/B3: 5.58349
  Sterimol/B4: 6.2084  Sterimol/L: 13.2657 
 
 Surface and Volume Properties
  Accessible surface: 521.891  Positive charged surface: 262.373  Negative charged surface: 259.517  Volume: 288.25
  Hydrophobic surface: 485.273  Hydrophilic surface: 36.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.