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PUBCHEM-ZINC05823235

 MMsINC code: MMs03401488
Type: Neutral
Formula: C10H16N2
SMILES:   n1cc(ccc1)CNC(CC)C
InChI:   InChI=1/C10H16N2/c1-3-9(2)12-8-10-5-4-6-11-7-10/h4-7,9,12H,3,8H2,1-2H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.252 g/mol  logS: -0.72343  SlogP: 2.2361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854164  Sterimol/B1: 2.06234  Sterimol/B2: 2.86535  Sterimol/B3: 3.52913
  Sterimol/B4: 5.85431  Sterimol/L: 12.181 
 
 Surface and Volume Properties
  Accessible surface: 398.679  Positive charged surface: 295.813  Negative charged surface: 102.866  Volume: 188
  Hydrophobic surface: 327.106  Hydrophilic surface: 71.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03401489
PUBCHEM-ZINC05823235