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PUBCHEM-ZINC05580122

 MMsINC code: MMs03313173
Type: Neutral
Formula: C18H22N2O
SMILES:   OC(CCN(C)C)c1cc2c3c(n(c2cc1)C)cccc3
InChI:   InChI=1/C18H22N2O/c1-19(2)11-10-18(21)13-8-9-17-15(12-13)14-6-4-5-7-16(14)20(17)3/h4-9,12,18,21H,10-11H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.387 g/mol  logS: -3.28615  SlogP: 3.7713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567408  Sterimol/B1: 2.43853  Sterimol/B2: 2.98791  Sterimol/B3: 4.65695
  Sterimol/B4: 7.63088  Sterimol/L: 16.476 
 
 Surface and Volume Properties
  Accessible surface: 551.987  Positive charged surface: 392.597  Negative charged surface: 147.994  Volume: 298
  Hydrophobic surface: 511.309  Hydrophilic surface: 40.678
 
 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


MMs03313174
PUBCHEM-ZINC05580122