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PUBCHEM-ZINC00240609

 MMsINC code: MMs02644626
Type: Neutral
Formula: C16H18ClN3
SMILES:   Clc1ccc(N2CCN(CC2)Cc2cccnc2)cc1
InChI:   InChI=1/C16H18ClN3/c17-15-3-5-16(6-4-15)20-10-8-19(9-11-20)13-14-2-1-7-18-12-14/h1-7,12H,8-11,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.794 g/mol  logS: -2.60307  SlogP: 3.3236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900387  Sterimol/B1: 2.42824  Sterimol/B2: 3.64609  Sterimol/B3: 4.70089
  Sterimol/B4: 4.96699  Sterimol/L: 16.5532 
 
 Surface and Volume Properties
  Accessible surface: 522.299  Positive charged surface: 336.062  Negative charged surface: 186.237  Volume: 281.5
  Hydrophobic surface: 487.135  Hydrophilic surface: 35.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02644627
PUBCHEM-ZINC00240609