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PUBCHEM-ZINC01852736

 MMsINC code: MMs02826633
Type: Neutral
Formula: C18H28N2O
SMILES:   OC(CN(C)C)c1c2c(n(c1)CCCCCC)cccc2
InChI:   InChI=1/C18H28N2O/c1-4-5-6-9-12-20-13-16(18(21)14-19(2)3)15-10-7-8-11-17(15)20/h7-8,10-11,13,18,21H,4-6,9,12,14H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.435 g/mol  logS: -3.31234  SlogP: 4.1785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046754  Sterimol/B1: 2.42289  Sterimol/B2: 3.35695  Sterimol/B3: 4.37175
  Sterimol/B4: 7.20463  Sterimol/L: 18.4673 
 
 Surface and Volume Properties
  Accessible surface: 601.224  Positive charged surface: 457.41  Negative charged surface: 139.004  Volume: 319.625
  Hydrophobic surface: 528.252  Hydrophilic surface: 72.972
 
 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


MMs02826634
PUBCHEM-ZINC01852736