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CHEMBRIDGE-ZINC04722230

 MMsINC code: MMs00779683
Type: Neutral
Formula: C19H30N2O
SMILES:   O=C(NC1CC(NC(C1)(C)C)(C)C)C(CC)c1ccccc1
InChI:   InChI=1/C19H30N2O/c1-6-16(14-10-8-7-9-11-14)17(22)20-15-12-18(2,3)21-19(4,5)13-15/h7-11,15-16,21H,6,12-13H2,1-5H3,(H,20,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.462 g/mol  logS: -3.93763  SlogP: 3.6056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122128  Sterimol/B1: 2.51882  Sterimol/B2: 3.21474  Sterimol/B3: 5.20675
  Sterimol/B4: 7.14348  Sterimol/L: 14.9987 
 
 Surface and Volume Properties
  Accessible surface: 582.433  Positive charged surface: 400.303  Negative charged surface: 182.13  Volume: 329.25
  Hydrophobic surface: 459.947  Hydrophilic surface: 122.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00779684
CHEMBRIDGE-ZINC04722230