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PUBCHEM-ZINC05561594

 MMsINC code: MMs03307505
Type: Neutral
Formula: C17H25ClN4
SMILES:   Clc1cc2c(cc1)c(nnc2)NC(CCCN(CC)CC)C
InChI:   InChI=1/C17H25ClN4/c1-4-22(5-2)10-6-7-13(3)20-17-16-9-8-15(18)11-14(16)12-19-21-17/h8-9,11-13H,4-7,10H2,1-3H3,(H,20,21)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.868 g/mol  logS: -4.12251  SlogP: 4.2056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160862  Sterimol/B1: 2.06222  Sterimol/B2: 4.5327  Sterimol/B3: 6.69519
  Sterimol/B4: 7.33406  Sterimol/L: 14.7751 
 
 Surface and Volume Properties
  Accessible surface: 612.768  Positive charged surface: 385.003  Negative charged surface: 216.248  Volume: 324.75
  Hydrophobic surface: 508.947  Hydrophilic surface: 103.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03307506
PUBCHEM-ZINC05561594