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PUBCHEM-ZINC06565715

 MMsINC code: MMs03800722
Type: Neutral
Formula: C21H23ClN4
SMILES:   Clc1ccc(cc1)-c1[nH]ncc1CN1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C21H23ClN4/c22-20-8-6-18(7-9-20)21-19(14-23-24-21)16-26-12-10-25(11-13-26)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16H2,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.896 g/mol  logS: -4.63647  SlogP: 4.5807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996662  Sterimol/B1: 3.32252  Sterimol/B2: 4.85335  Sterimol/B3: 4.90184
  Sterimol/B4: 6.71566  Sterimol/L: 17.1831 
 
 Surface and Volume Properties
  Accessible surface: 619.26  Positive charged surface: 377.816  Negative charged surface: 241.444  Volume: 360.625
  Hydrophobic surface: 546.969  Hydrophilic surface: 72.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03800723
PUBCHEM-ZINC06565715