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ENAMINE-ZINC06648525

 MMsINC code: MMs01690082
Type: Neutral
Formula: C16H20Cl2N5+
SMILES:   Clc1cc(ccc1Cl)C[NH2+]CCCCCc1n[nH]c(N)c1C#N
InChI:   InChI=1/C16H19Cl2N5/c17-13-6-5-11(8-14(13)18)10-21-7-3-1-2-4-15-12(9-19)16(20)23-22-15/h5-6,8,21H,1-4,7,10H2,(H3,20,22,23)/p+1

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Potential Energy
Epot(MMFF94)=40.7243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.277 g/mol  logS: -3.97628  SlogP: 2.91315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048021  Sterimol/B1: 3.0935  Sterimol/B2: 3.19531  Sterimol/B3: 4.99726
  Sterimol/B4: 5.53013  Sterimol/L: 20.0407 
 
 Surface and Volume Properties
  Accessible surface: 644.488  Positive charged surface: 369.36  Negative charged surface: 275.128  Volume: 329.625
  Hydrophobic surface: 430.524  Hydrophilic surface: 213.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01690083
ENAMINE-ZINC06648525