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CHEMBLOCK-ZINC04103784

 MMsINC code: MMs00542227
Type: Neutral
Formula: C18H18ClN3
SMILES:   Clc1ccccc1-c1c2CC(CCc2nc(N)c1C#N)CC
InChI:   InChI=1/C18H18ClN3/c1-2-11-7-8-16-13(9-11)17(14(10-20)18(21)22-16)12-5-3-4-6-15(12)19/h3-6,11H,2,7-9H2,1H3,(H2,21,22)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.816 g/mol  logS: -5.78973  SlogP: 4.37072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119733  Sterimol/B1: 3.25997  Sterimol/B2: 4.37058  Sterimol/B3: 5.11161
  Sterimol/B4: 7.65234  Sterimol/L: 13.3054 
 
 Surface and Volume Properties
  Accessible surface: 533.622  Positive charged surface: 320.154  Negative charged surface: 213.218  Volume: 301.25
  Hydrophobic surface: 376.149  Hydrophilic surface: 157.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00542228
CHEMBLOCK-ZINC04103784