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AURORAFEINCHEMIE-ZINC06732254

 MMsINC code: MMs00480318
Type: Neutral
Formula: C11H16N2O
SMILES:   Oc1ccc(cc1)C1NCCCNC1
InChI:   InChI=1/C11H16N2O/c14-10-4-2-9(3-5-10)11-8-12-6-1-7-13-11/h2-5,11-14H,1,6-8H2/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.262 g/mol  logS: -0.88098  SlogP: 1.1117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141926  Sterimol/B1: 2.31634  Sterimol/B2: 3.21926  Sterimol/B3: 4.3181
  Sterimol/B4: 4.45981  Sterimol/L: 12.684 
 
 Surface and Volume Properties
  Accessible surface: 405.697  Positive charged surface: 308.441  Negative charged surface: 97.2557  Volume: 197.75
  Hydrophobic surface: 309.415  Hydrophilic surface: 96.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00480319
AURORAFEINCHEMIE-ZINC06732254