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PUBCHEM-ZINC06520475

 MMsINC code: MMs03778924
Type: Neutral
Formula: C17H22ClN3
SMILES:   Clc1ccc(cc1)-c1[nH]c(C)c(c1)CN1CCN(CC1)C
InChI:   InChI=1/C17H22ClN3/c1-13-15(12-21-9-7-20(2)8-10-21)11-17(19-13)14-3-5-16(18)6-4-14/h3-6,11,19H,7-10,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.837 g/mol  logS: -3.18914  SlogP: 3.65732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862654  Sterimol/B1: 2.34477  Sterimol/B2: 2.91822  Sterimol/B3: 4.46479
  Sterimol/B4: 7.58441  Sterimol/L: 17.3098 
 
 Surface and Volume Properties
  Accessible surface: 564.802  Positive charged surface: 380.57  Negative charged surface: 184.232  Volume: 306.75
  Hydrophobic surface: 527.536  Hydrophilic surface: 37.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03778925
PUBCHEM-ZINC06520475