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NCID-ZINC01691038

 MMsINC code: MMs02323189
Type: Neutral
Formula: C15H22Cl2N2O2
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(N)C(OCC)=O
InChI:   InChI=1/C15H22Cl2N2O2/c1-2-21-15(20)14(18)11-12-3-5-13(6-4-12)19(9-7-16)10-8-17/h3-6,14H,2,7-11,18H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.259 g/mol  logS: -3.30462  SlogP: 2.40347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0395663  Sterimol/B1: 2.94899  Sterimol/B2: 3.5334  Sterimol/B3: 4.48843
  Sterimol/B4: 6.70996  Sterimol/L: 17.288 
 
 Surface and Volume Properties
  Accessible surface: 598.875  Positive charged surface: 339.437  Negative charged surface: 259.438  Volume: 315
  Hydrophobic surface: 343.805  Hydrophilic surface: 255.07
 
 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


MMs02323190
NCID-ZINC01691038