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ENAMINE-ZINC06588952

 MMsINC code: MMs01679963
Type: Ionized
Formula: C17H21ClN5O2+
SMILES:   Clc1cc(NC(=O)C[NH+]2CCN(CC2)c2ncccn2)ccc1OC
InChI:   InChI=1/C17H20ClN5O2/c1-25-15-4-3-13(11-14(15)18)21-16(24)12-22-7-9-23(10-8-22)17-19-5-2-6-20-17/h2-6,11H,7-10,12H2,1H3,(H,21,24)/p+1

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Potential Energy
Epot(MMFF94)=83.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.841 g/mol  logS: -3.62033  SlogP: 0.4822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417994  Sterimol/B1: 2.60822  Sterimol/B2: 3.37235  Sterimol/B3: 4.81982
  Sterimol/B4: 5.60157  Sterimol/L: 20.8787 
 
 Surface and Volume Properties
  Accessible surface: 633.161  Positive charged surface: 467.975  Negative charged surface: 165.186  Volume: 338.75
  Hydrophobic surface: 534.055  Hydrophilic surface: 99.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs01679962
ENAMINE-ZINC06588952