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PUBCHEM-ZINC04891777

 MMsINC code: MMs03182018
Type: Neutral
Formula: C17H24N2O
SMILES:   O(C)C1CCCCC1NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H24N2O/c1-20-17-9-5-4-8-16(17)18-11-10-13-12-19-15-7-3-2-6-14(13)15/h2-3,6-7,12,16-19H,4-5,8-11H2,1H3/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.392 g/mol  logS: -2.57531  SlogP: 3.25757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820907  Sterimol/B1: 2.54952  Sterimol/B2: 2.72958  Sterimol/B3: 5.09482
  Sterimol/B4: 6.47328  Sterimol/L: 15.2645 
 
 Surface and Volume Properties
  Accessible surface: 543.965  Positive charged surface: 405.289  Negative charged surface: 134.056  Volume: 289.875
  Hydrophobic surface: 484.369  Hydrophilic surface: 59.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03182019
PUBCHEM-ZINC04891777