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PUBCHEM-ZINC01999963

 MMsINC code: MMs02842295
Type: Neutral
Formula: C18H23ClN2
SMILES:   Clc1ccc(cc1)C(N(CCN(C)C)c1ccccc1)C
InChI:   InChI=1/C18H23ClN2/c1-15(16-9-11-17(19)12-10-16)21(14-13-20(2)3)18-7-5-4-6-8-18/h4-12,15H,13-14H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.849 g/mol  logS: -4.03958  SlogP: 4.5647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146415  Sterimol/B1: 2.26724  Sterimol/B2: 2.69687  Sterimol/B3: 5.17933
  Sterimol/B4: 8.65796  Sterimol/L: 15.2773 
 
 Surface and Volume Properties
  Accessible surface: 555.304  Positive charged surface: 345.629  Negative charged surface: 209.676  Volume: 314.375
  Hydrophobic surface: 534.721  Hydrophilic surface: 20.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02842296
PUBCHEM-ZINC01999963