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PUBCHEM-ZINC00076116

 MMsINC code: MMs02631802
Type: Neutral
Formula: C18H27N3O
SMILES:   OC(CN1CCN(CC1)C)Cn1c2c(cccc2)c(C)c1C
InChI:   InChI=1/C18H27N3O/c1-14-15(2)21(18-7-5-4-6-17(14)18)13-16(22)12-20-10-8-19(3)9-11-20/h4-7,16,22H,8-13H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.434 g/mol  logS: -1.78473  SlogP: 2.13284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881325  Sterimol/B1: 2.4961  Sterimol/B2: 3.017  Sterimol/B3: 4.43448
  Sterimol/B4: 7.89323  Sterimol/L: 16.1437 
 
 Surface and Volume Properties
  Accessible surface: 573.075  Positive charged surface: 430.682  Negative charged surface: 136.582  Volume: 321.5
  Hydrophobic surface: 537.627  Hydrophilic surface: 35.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02631803
PUBCHEM-ZINC00076116