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PUBCHEM-ZINC03783083

 MMsINC code: MMs03075990
Type: Neutral
Formula: C18H26N2O
SMILES:   O(C)c1c2CC(N(CCC)CCC)Cc3c2c([nH]c3)cc1
InChI:   InChI=1/C18H26N2O/c1-4-8-20(9-5-2)14-10-13-12-19-16-6-7-17(21-3)15(11-14)18(13)16/h6-7,12,14,19H,4-5,8-11H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.419 g/mol  logS: -2.89991  SlogP: 3.76564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271585  Sterimol/B1: 2.22753  Sterimol/B2: 4.0972  Sterimol/B3: 6.60407
  Sterimol/B4: 7.3611  Sterimol/L: 13.8167 
 
 Surface and Volume Properties
  Accessible surface: 562.614  Positive charged surface: 421.341  Negative charged surface: 137.165  Volume: 305.5
  Hydrophobic surface: 459.706  Hydrophilic surface: 102.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03075991
PUBCHEM-ZINC03783083