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MAYBRIDGE-ZINC00846722

 MMsINC code: MMs02147657
Type: Neutral
Formula: C19H22Cl2N2O
SMILES:   Clc1cc2c3cc(Cl)ccc3n(c2cc1)CC(O)CNC(C)(C)C
InChI:   InChI=1/C19H22Cl2N2O/c1-19(2,3)22-10-14(24)11-23-17-6-4-12(20)8-15(17)16-9-13(21)5-7-18(16)23/h4-9,14,22,24H,10-11H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.304 g/mol  logS: -5.43008  SlogP: 5.1167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568219  Sterimol/B1: 2.69335  Sterimol/B2: 4.13253  Sterimol/B3: 4.77805
  Sterimol/B4: 7.75793  Sterimol/L: 15.6785 
 
 Surface and Volume Properties
  Accessible surface: 612.722  Positive charged surface: 295.317  Negative charged surface: 305.636  Volume: 347.125
  Hydrophobic surface: 516.583  Hydrophilic surface: 96.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02147658
MAYBRIDGE-ZINC00846722