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PUBCHEM-ZINC00237319

 MMsINC code: MMs02643573
Type: Neutral
Formula: C18H21ClN2
SMILES:   Clc1cc(N2CCN(CC2)Cc2cc(ccc2)C)ccc1
InChI:   InChI=1/C18H21ClN2/c1-15-4-2-5-16(12-15)14-20-8-10-21(11-9-20)18-7-3-6-17(19)13-18/h2-7,12-13H,8-11,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.833 g/mol  logS: -4.33513  SlogP: 4.23702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813688  Sterimol/B1: 2.32184  Sterimol/B2: 3.3174  Sterimol/B3: 4.36735
  Sterimol/B4: 6.73684  Sterimol/L: 15.8433 
 
 Surface and Volume Properties
  Accessible surface: 555.323  Positive charged surface: 335.013  Negative charged surface: 220.31  Volume: 301.25
  Hydrophobic surface: 537.557  Hydrophilic surface: 17.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02643574
PUBCHEM-ZINC00237319