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ASINEX-ZINC00043963

 MMsINC code: MMs00063433
Type: Neutral
Formula: C17H18Cl2N2O
SMILES:   Clc1cc2c3cc(Cl)ccc3n(c2cc1)CC(O)CN(C)C
InChI:   InChI=1/C17H18Cl2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.25 g/mol  logS: -4.5794  SlogP: 4.2902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715154  Sterimol/B1: 3.4268  Sterimol/B2: 3.58207  Sterimol/B3: 5.36158
  Sterimol/B4: 7.14509  Sterimol/L: 14.4783 
 
 Surface and Volume Properties
  Accessible surface: 557.306  Positive charged surface: 300.368  Negative charged surface: 246.754  Volume: 311.75
  Hydrophobic surface: 528.164  Hydrophilic surface: 29.142
 
 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


MMs00063434
ASINEX-ZINC00043963