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PEAKDALE-ZINC01740978

 MMsINC code: MMs02614942
Type: Neutral
Formula: C17H28N2O2
SMILES:   O(C)c1cccc(OC)c1CN1CCC(NCCC)CC1
InChI:   InChI=1/C17H28N2O2/c1-4-10-18-14-8-11-19(12-9-14)13-15-16(20-2)6-5-7-17(15)21-3/h5-7,14,18H,4,8-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.423 g/mol  logS: -2.20539  SlogP: 2.9342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104234  Sterimol/B1: 2.78281  Sterimol/B2: 4.92806  Sterimol/B3: 5.02249
  Sterimol/B4: 6.27652  Sterimol/L: 16.0549 
 
 Surface and Volume Properties
  Accessible surface: 584.103  Positive charged surface: 491.624  Negative charged surface: 92.4789  Volume: 314.5
  Hydrophobic surface: 537.246  Hydrophilic surface: 46.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02614943
PEAKDALE-ZINC01740978