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AURORAFEINCHEMIE-ZINC06732255

 MMsINC code: MMs00480320
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5704 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: 0.118305  Sterimol/B1: 2.48387  Sterimol/B2: 3.46276  Sterimol/B3: 3.64465
  Sterimol/B4: 5.05074  Sterimol/L: 12.7415 
 
 Surface and Volume Properties
  Accessible surface: 396.733  Positive charged surface: 291.132  Negative charged surface: 105.601  Volume: 197.625
  Hydrophobic surface: 309.564  Hydrophilic surface: 87.169
 
 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


MMs00480321
AURORAFEINCHEMIE-ZINC06732255