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ASINEX-ZINC04992594

 MMsINC code: MMs00424681
Type: Neutral
Formula: C11H17N2+
SMILES:   [NH3+]Cc1cc2CCCN(c2cc1)C
InChI:   InChI=1/C11H16N2/c1-13-6-2-3-10-7-9(8-12)4-5-11(10)13/h4-5,7H,2-3,6,8,12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.271 g/mol  logS: -1.33846  SlogP: 1.07727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689166  Sterimol/B1: 2.1369  Sterimol/B2: 2.85413  Sterimol/B3: 2.91545
  Sterimol/B4: 6.27738  Sterimol/L: 11.9663 
 
 Surface and Volume Properties
  Accessible surface: 401.394  Positive charged surface: 344.165  Negative charged surface: 57.2289  Volume: 196.375
  Hydrophobic surface: 317.747  Hydrophilic surface: 83.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00424682
ASINEX-ZINC04992594