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ENAMINE-ZINC06558205

 MMsINC code: MMs01673507
Type: Neutral
Formula: C19H30N2O
SMILES:   O=C(NCC1(N(C)C)CCCCC1)CC(C)c1ccccc1
InChI:   InChI=1/C19H30N2O/c1-16(17-10-6-4-7-11-17)14-18(22)20-15-19(21(2)3)12-8-5-9-13-19/h4,6-7,10-11,16H,5,8-9,12-15H2,1-3H3,(H,20,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.462 g/mol  logS: -3.35865  SlogP: 3.5609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974066  Sterimol/B1: 2.55083  Sterimol/B2: 2.63696  Sterimol/B3: 5.05955
  Sterimol/B4: 7.08131  Sterimol/L: 16.1463 
 
 Surface and Volume Properties
  Accessible surface: 584.535  Positive charged surface: 432.703  Negative charged surface: 151.832  Volume: 331.75
  Hydrophobic surface: 538.891  Hydrophilic surface: 45.644
 
 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


MMs01673508
ENAMINE-ZINC06558205