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PUBCHEM-ZINC05753396

 MMsINC code: MMs03371856
Type: Neutral
Formula: C16H21ClN4
SMILES:   Clc1n(nc(-c2ccccc2)c1CN1CCN(CC1)C)C
InChI:   InChI=1/C16H21ClN4/c1-19-8-10-21(11-9-19)12-14-15(18-20(2)16(14)17)13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.825 g/mol  logS: -3.07384  SlogP: 3.1135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231392  Sterimol/B1: 2.42026  Sterimol/B2: 2.66541  Sterimol/B3: 4.72238
  Sterimol/B4: 10.0306  Sterimol/L: 12.9234 
 
 Surface and Volume Properties
  Accessible surface: 542.279  Positive charged surface: 390.628  Negative charged surface: 151.651  Volume: 302.875
  Hydrophobic surface: 518.23  Hydrophilic surface: 24.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03371857
PUBCHEM-ZINC05753396