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ASINEX-ZINC00028027

 MMsINC code: MMs00059500
Type: Neutral
Formula: C17H16Cl2N3+
SMILES:   Clc1cc(Cl)ccc1-c1c2CCCCCc2[nH+]c(N)c1C#N
InChI:   InChI=1/C17H15Cl2N3/c18-10-6-7-11(14(19)8-10)16-12-4-2-1-3-5-15(12)22-17(21)13(16)9-20/h6-8H,1-5H2,(H2,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.242 g/mol  logS: -5.98441  SlogP: 4.19722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139304  Sterimol/B1: 2.49043  Sterimol/B2: 3.77094  Sterimol/B3: 5.91778
  Sterimol/B4: 7.07737  Sterimol/L: 13.8612 
 
 Surface and Volume Properties
  Accessible surface: 532.055  Positive charged surface: 292.2  Negative charged surface: 239.576  Volume: 305
  Hydrophobic surface: 391.828  Hydrophilic surface: 140.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00059501
ASINEX-ZINC00028027