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NCID-ZINC01710682

 MMsINC code: MMs02337877
Type: Tautomer
Formula: C17H24ClN3
SMILES:   Clc1cc2nccc(NCCCC(N(C)C)(C)C)c2cc1
InChI:   InChI=1/C17H24ClN3/c1-17(2,21(3)4)9-5-10-19-15-8-11-20-16-12-13(18)6-7-14(15)16/h6-8,11-12H,5,9-10H2,1-4H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.853 g/mol  logS: -3.46002  SlogP: 4.4205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391893  Sterimol/B1: 2.43352  Sterimol/B2: 3.3512  Sterimol/B3: 4.79251
  Sterimol/B4: 6.54035  Sterimol/L: 18.1202 
 
 Surface and Volume Properties
  Accessible surface: 567.972  Positive charged surface: 376.76  Negative charged surface: 185.677  Volume: 311.5
  Hydrophobic surface: 501.878  Hydrophilic surface: 66.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02337876
NCID-ZINC01710682