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ASINEX-ZINC00181045

 MMsINC code: MMs00086197
Type: Neutral
Formula: C19H17Cl2NO
SMILES:   Clc1cc(Cl)ccc1C1Nc2c(cc(OC)cc2)C2C1CC=C2
InChI:   InChI=1/C19H17Cl2NO/c1-23-12-6-8-18-16(10-12)13-3-2-4-14(13)19(22-18)15-7-5-11(20)9-17(15)21/h2-3,5-10,13-14,19,22H,4H2,1H3/t13-,14+,19+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.257 g/mol  logS: -5.13954  SlogP: 5.924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715684  Sterimol/B1: 3.18361  Sterimol/B2: 3.45107  Sterimol/B3: 3.76555
  Sterimol/B4: 6.75166  Sterimol/L: 16.8555 
 
 Surface and Volume Properties
  Accessible surface: 546.793  Positive charged surface: 306.152  Negative charged surface: 240.641  Volume: 313.75
  Hydrophobic surface: 493.034  Hydrophilic surface: 53.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.