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PUBCHEM-ZINC06868987

 MMsINC code: MMs03883337
Type: Neutral
Formula: C10H16N2
SMILES:   n1ccc(cc1)CNCCCC
InChI:   InChI=1/C10H16N2/c1-2-3-6-12-9-10-4-7-11-8-5-10/h4-5,7-8,12H,2-3,6,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.252 g/mol  logS: -0.91144  SlogP: 2.2377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723839  Sterimol/B1: 2.14863  Sterimol/B2: 3.56511  Sterimol/B3: 3.6747
  Sterimol/B4: 3.97045  Sterimol/L: 14.0432 
 
 Surface and Volume Properties
  Accessible surface: 414.478  Positive charged surface: 327.237  Negative charged surface: 87.2403  Volume: 188.375
  Hydrophobic surface: 353.696  Hydrophilic surface: 60.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03883338
PUBCHEM-ZINC06868987