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PUBCHEM-ZINC05823236

 MMsINC code: MMs03401490
Type: Neutral
Formula: C10H16N2
SMILES:   n1ccc(cc1)CNC(CC)C
InChI:   InChI=1/C10H16N2/c1-3-9(2)12-8-10-4-6-11-7-5-10/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)=21.4341 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: 0.0873296  Sterimol/B1: 2.07067  Sterimol/B2: 2.81844  Sterimol/B3: 3.49861
  Sterimol/B4: 5.87266  Sterimol/L: 11.6114 
 
 Surface and Volume Properties
  Accessible surface: 399.647  Positive charged surface: 301.808  Negative charged surface: 97.8386  Volume: 187.75
  Hydrophobic surface: 328.246  Hydrophilic surface: 71.401
 
 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


MMs03401491
PUBCHEM-ZINC05823236