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ASINEX-ZINC02518420

 MMsINC code: MMs00274261
Type: Neutral
Formula: C10H17N3
SMILES:   n1ccc(cc1)CNCCN(C)C
InChI:   InChI=1/C10H17N3/c1-13(2)8-7-12-9-10-3-5-11-6-4-10/h3-6,12H,7-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.267 g/mol  logS: 0.23487  SlogP: 0.9992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684068  Sterimol/B1: 2.42854  Sterimol/B2: 3.01066  Sterimol/B3: 3.47853
  Sterimol/B4: 4.71011  Sterimol/L: 13.9404 
 
 Surface and Volume Properties
  Accessible surface: 429.154  Positive charged surface: 374.599  Negative charged surface: 54.555  Volume: 199.5
  Hydrophobic surface: 387.947  Hydrophilic surface: 41.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs00274262
ASINEX-ZINC02518420


MMs00274263
ASINEX-ZINC02518420