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ENAMINE-ZINC04218270

 MMsINC code: MMs01535186
Type: Neutral
Formula: C13H18N2O
SMILES:   O1CCc2cc(ccc12)CN1CCNCC1
InChI:   InChI=1/C13H18N2O/c1-2-13-12(3-8-16-13)9-11(1)10-15-6-4-14-5-7-15/h1-2,9,14H,3-8,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.3 g/mol  logS: -1.40636  SlogP: 1.29307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115165  Sterimol/B1: 2.70798  Sterimol/B2: 2.96616  Sterimol/B3: 4.60265
  Sterimol/B4: 4.92867  Sterimol/L: 13.538 
 
 Surface and Volume Properties
  Accessible surface: 444.207  Positive charged surface: 365.685  Negative charged surface: 78.5218  Volume: 224.25
  Hydrophobic surface: 391.504  Hydrophilic surface: 52.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01535187
ENAMINE-ZINC04218270