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PUBCHEM-ZINC03724306

 MMsINC code: MMs03057434
Type: Neutral
Formula: C18H21ClN2O
SMILES:   Clc1cc(ccc1)C(N1CCNCC1)c1cc(OC)ccc1
InChI:   InChI=1/C18H21ClN2O/c1-22-17-7-3-5-15(13-17)18(21-10-8-20-9-11-21)14-4-2-6-16(19)12-14/h2-7,12-13,18,20H,8-11H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.832 g/mol  logS: -3.72468  SlogP: 3.4387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181487  Sterimol/B1: 3.22466  Sterimol/B2: 5.4822  Sterimol/B3: 5.48532
  Sterimol/B4: 6.75049  Sterimol/L: 14.0947 
 
 Surface and Volume Properties
  Accessible surface: 561.608  Positive charged surface: 378.993  Negative charged surface: 182.615  Volume: 311.625
  Hydrophobic surface: 518.479  Hydrophilic surface: 43.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03057435
PUBCHEM-ZINC03724306