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PUBCHEM-ZINC02017262

 MMsINC code: MMs02853082
Type: Neutral
Formula: C17H22N2O
SMILES:   O=C1CCCc2c1n(c1c2cccc1)CCCN(C)C
InChI:   InChI=1/C17H22N2O/c1-18(2)11-6-12-19-15-9-4-3-7-13(15)14-8-5-10-16(20)17(14)19/h3-4,7,9H,5-6,8,10-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -2.39384  SlogP: 3.37837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744521  Sterimol/B1: 2.3472  Sterimol/B2: 4.50174  Sterimol/B3: 4.56384
  Sterimol/B4: 7.41304  Sterimol/L: 13.8324 
 
 Surface and Volume Properties
  Accessible surface: 520.822  Positive charged surface: 392.737  Negative charged surface: 123.16  Volume: 284.75
  Hydrophobic surface: 485.871  Hydrophilic surface: 34.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02853083
PUBCHEM-ZINC02017262