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ASINEX-ZINC00717122

 MMsINC code: MMs00153035
Type: Neutral
Formula: C20H21Cl2NO
SMILES:   Clc1cc(ccc1)C(O)(C1C2CCN(C1)CC2)c1cc(Cl)ccc1
InChI:   InChI=1/C20H21Cl2NO/c21-17-5-1-3-15(11-17)20(24,16-4-2-6-18(22)12-16)19-13-23-9-7-14(19)8-10-23/h1-6,11-12,14,19,24H,7-10,13H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=296.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.3 g/mol  logS: -5.14415  SlogP: 4.8826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294671  Sterimol/B1: 2.48816  Sterimol/B2: 3.56189  Sterimol/B3: 5.95279
  Sterimol/B4: 8.34465  Sterimol/L: 12.0218 
 
 Surface and Volume Properties
  Accessible surface: 527.845  Positive charged surface: 286.097  Negative charged surface: 241.748  Volume: 322.875
  Hydrophobic surface: 492.356  Hydrophilic surface: 35.489
 
 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


MMs00153036
ASINEX-ZINC00717122