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NCID-ZINC01663056

 MMsINC code: MMs02299619
Type: Tautomer
Formula: C18H19ClN2
SMILES:   Clc1cc2nc3c(C4CC(=CC(C4)C3)CC)c(N)c2cc1
InChI:   InChI=1/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.817 g/mol  logS: -4.64232  SlogP: 4.85647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301199  Sterimol/B1: 2.15031  Sterimol/B2: 2.36887  Sterimol/B3: 5.95892
  Sterimol/B4: 7.27764  Sterimol/L: 13.2877 
 
 Surface and Volume Properties
  Accessible surface: 503.821  Positive charged surface: 306.616  Negative charged surface: 193.605  Volume: 288.625
  Hydrophobic surface: 422.581  Hydrophilic surface: 81.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02299618
NCID-ZINC01663056