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ENAMINE-ZINC03273550

 MMsINC code: MMs01344040
Type: Neutral
Formula: C14H20Cl2N3+
SMILES:   Clc1cc(NNC=2CC[NH+](CC=2)C(C)C)ccc1Cl
InChI:   InChI=1/C14H19Cl2N3/c1-10(2)19-7-5-11(6-8-19)17-18-12-3-4-13(15)14(16)9-12/h3-5,9-10,17-18H,6-8H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.241 g/mol  logS: -3.29569  SlogP: 2.4908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102085  Sterimol/B1: 3.1303  Sterimol/B2: 4.30508  Sterimol/B3: 4.49208
  Sterimol/B4: 4.63449  Sterimol/L: 16.0808 
 
 Surface and Volume Properties
  Accessible surface: 544.992  Positive charged surface: 316.599  Negative charged surface: 228.392  Volume: 290.375
  Hydrophobic surface: 441.959  Hydrophilic surface: 103.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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


MMs01344041
ENAMINE-ZINC03273550