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ALFAAESAR-ZINC02510263

 MMsINC code: MMs00023293
Type: Neutral
Formula: C10H14N2O
SMILES:   Oc1cc(N2CCNCC2)ccc1
InChI:   InChI=1/C10H14N2O/c13-10-3-1-2-9(8-10)12-6-4-11-5-7-12/h1-3,8,11,13H,4-7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.235 g/mol  logS: -0.86612  SlogP: 0.8018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542815  Sterimol/B1: 2.45109  Sterimol/B2: 2.71539  Sterimol/B3: 3.18363
  Sterimol/B4: 5.20307  Sterimol/L: 11.6616 
 
 Surface and Volume Properties
  Accessible surface: 383.077  Positive charged surface: 288.537  Negative charged surface: 94.5401  Volume: 180.375
  Hydrophobic surface: 286.546  Hydrophilic surface: 96.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00023294
ALFAAESAR-ZINC02510263