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PUBCHEM-ZINC05593459

 MMsINC code: MMs03317305
Type: Neutral
Formula: C13H20N2O
SMILES:   OC(CN1CCCC1)CNc1ccccc1
InChI:   InChI=1/C13H20N2O/c16-13(11-15-8-4-5-9-15)10-14-12-6-2-1-3-7-12/h1-3,6-7,13-14,16H,4-5,8-11H2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.316 g/mol  logS: -1.42907  SlogP: 1.5552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441304  Sterimol/B1: 2.84164  Sterimol/B2: 3.46189  Sterimol/B3: 4.02949
  Sterimol/B4: 4.17059  Sterimol/L: 15.8643 
 
 Surface and Volume Properties
  Accessible surface: 482.275  Positive charged surface: 347.182  Negative charged surface: 135.093  Volume: 238.375
  Hydrophobic surface: 424.686  Hydrophilic surface: 57.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03317306
PUBCHEM-ZINC05593459