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NCID-ZINC01733656

 MMsINC code: MMs02356048
Type: Neutral
Formula: C17H22N2O2
SMILES:   Oc1cc2c(cc1C(=O)NCCN(CC)CC)cccc2
InChI:   InChI=1/C17H22N2O2/c1-3-19(4-2)10-9-18-17(21)15-11-13-7-5-6-8-14(13)12-16(15)20/h5-8,11-12,20H,3-4,9-10H2,1-2H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.375 g/mol  logS: -3.59925  SlogP: 2.617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429087  Sterimol/B1: 2.66732  Sterimol/B2: 3.86424  Sterimol/B3: 4.67436
  Sterimol/B4: 5.9218  Sterimol/L: 17.0726 
 
 Surface and Volume Properties
  Accessible surface: 564.583  Positive charged surface: 375.824  Negative charged surface: 177.264  Volume: 294.625
  Hydrophobic surface: 438.926  Hydrophilic surface: 125.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02356049
NCID-ZINC01733656