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ENAMINE-ZINC03206147

 MMsINC code: MMs01306001
Type: Neutral
Formula: C20H22Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1C(=O)NC(C(N1CCOCC1)c1ccccc1)C
InChI:   InChI=1/C20H22Cl2N2O2/c1-14(23-20(25)17-8-7-16(21)13-18(17)22)19(15-5-3-2-4-6-15)24-9-11-26-12-10-24/h2-8,13-14,19H,9-12H2,1H3,(H,23,25)/t14-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.314 g/mol  logS: -5.28407  SlogP: 4.2807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14677  Sterimol/B1: 2.19964  Sterimol/B2: 3.03371  Sterimol/B3: 5.15911
  Sterimol/B4: 8.34589  Sterimol/L: 17.4618 
 
 Surface and Volume Properties
  Accessible surface: 624.463  Positive charged surface: 344.611  Negative charged surface: 279.853  Volume: 357.25
  Hydrophobic surface: 574.539  Hydrophilic surface: 49.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01306002
ENAMINE-ZINC03206147