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PUBCHEM-ZINC02005782

 MMsINC code: MMs02846102
Type: Neutral
Formula: C17H22N2O
SMILES:   O=C(NCCN(CC)CC)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H22N2O/c1-3-19(4-2)12-11-18-17(20)16-10-9-14-7-5-6-8-15(14)13-16/h5-10,13H,3-4,11-12H2,1-2H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -3.9612  SlogP: 2.9114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299703  Sterimol/B1: 2.31045  Sterimol/B2: 2.39046  Sterimol/B3: 4.60048
  Sterimol/B4: 5.99112  Sterimol/L: 17.5395 
 
 Surface and Volume Properties
  Accessible surface: 556.882  Positive charged surface: 355.352  Negative charged surface: 190.554  Volume: 288.75
  Hydrophobic surface: 468.324  Hydrophilic surface: 88.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02846103
PUBCHEM-ZINC02005782