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CHEMSTAR-ZINC03163598

 MMsINC code: MMs01085171
Type: Neutral
Formula: C11H18N3+
SMILES:   [NH2+]=C(N(C)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C11H17N3/c1-13(2)10-7-5-9(6-8-10)11(12)14(3)4/h5-8,12H,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.286 g/mol  logS: -1.5288  SlogP: -0.1801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103686  Sterimol/B1: 2.37949  Sterimol/B2: 3.01272  Sterimol/B3: 4.07514
  Sterimol/B4: 4.93547  Sterimol/L: 13.3458 
 
 Surface and Volume Properties
  Accessible surface: 435.313  Positive charged surface: 386.294  Negative charged surface: 49.0183  Volume: 216.375
  Hydrophobic surface: 341.147  Hydrophilic surface: 94.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs01085172
CHEMSTAR-ZINC03163598