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PUBCHEM-ZINC05807597

 MMsINC code: MMs03393771
Type: Neutral
Formula: C17H25ClN4
SMILES:   Clc1cc2nccc(NC(CCCN(CC)CC)C)c2nc1
InChI:   InChI=1/C17H25ClN4/c1-4-22(5-2)10-6-7-13(3)21-15-8-9-19-16-11-14(18)12-20-17(15)16/h8-9,11-13H,4-7,10H2,1-3H3,(H,19,21)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.868 g/mol  logS: -2.49789  SlogP: 4.2056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166916  Sterimol/B1: 2.13206  Sterimol/B2: 4.88123  Sterimol/B3: 6.6716
  Sterimol/B4: 7.21738  Sterimol/L: 14.496 
 
 Surface and Volume Properties
  Accessible surface: 617.125  Positive charged surface: 426.584  Negative charged surface: 190.541  Volume: 325.75
  Hydrophobic surface: 505.5  Hydrophilic surface: 111.625
 
 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


MMs03393772
PUBCHEM-ZINC05807597