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ENAMINE-ZINC05936994

 MMsINC code: MMs01646039
Type: Neutral
Formula: C19H24N2O
SMILES:   O=C(NCC(N(C)C)c1ccccc1)c1cccc(C)c1C
InChI:   InChI=1/C19H24N2O/c1-14-9-8-12-17(15(14)2)19(22)20-13-18(21(3)4)16-10-6-5-7-11-16/h5-12,18H,13H2,1-4H3,(H,20,22)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.414 g/mol  logS: -4.14464  SlogP: 3.43164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710716  Sterimol/B1: 3.34021  Sterimol/B2: 3.8171  Sterimol/B3: 4.14455
  Sterimol/B4: 5.43735  Sterimol/L: 16.9799 
 
 Surface and Volume Properties
  Accessible surface: 565.111  Positive charged surface: 377.517  Negative charged surface: 187.594  Volume: 314.625
  Hydrophobic surface: 538.197  Hydrophilic surface: 26.914
 
 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


MMs01646040
ENAMINE-ZINC05936994