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PUBCHEM-ZINC02636827

 MMsINC code: MMs02908037
Type: Neutral
Formula: C18H19ClN4
SMILES:   Clc1cc(N2CCN(CC2)Cc2[nH]c3c(n2)cccc3)ccc1
InChI:   InChI=1/C18H19ClN4/c19-14-4-3-5-15(12-14)23-10-8-22(9-11-23)13-18-20-16-6-1-2-7-17(16)21-18/h1-7,12H,8-11,13H2,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.831 g/mol  logS: -4.11273  SlogP: 3.8049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777927  Sterimol/B1: 3.26007  Sterimol/B2: 3.47955  Sterimol/B3: 4.87459
  Sterimol/B4: 5.70647  Sterimol/L: 17.0422 
 
 Surface and Volume Properties
  Accessible surface: 580.738  Positive charged surface: 350.089  Negative charged surface: 230.649  Volume: 309.625
  Hydrophobic surface: 521.123  Hydrophilic surface: 59.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02908038
PUBCHEM-ZINC02636827