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PUBCHEM-ZINC02033815

 MMsINC code: MMs02860215
Type: Neutral
Formula: C22H30N2O
SMILES:   O=C(N)C(C(C)C)(CCCN1CCCC1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H30N2O/c1-17(2)22(21(23)25,13-8-16-24-14-5-6-15-24)20-12-7-10-18-9-3-4-11-19(18)20/h3-4,7,9-12,17H,5-6,8,13-16H2,1-2H3,(H2,23,25)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=356.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.495 g/mol  logS: -5.53693  SlogP: 4.0949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12267  Sterimol/B1: 2.22295  Sterimol/B2: 4.02641  Sterimol/B3: 7.0649
  Sterimol/B4: 7.6885  Sterimol/L: 15.765 
 
 Surface and Volume Properties
  Accessible surface: 593.211  Positive charged surface: 404.687  Negative charged surface: 182.56  Volume: 350.875
  Hydrophobic surface: 483.619  Hydrophilic surface: 109.592
 
 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


MMs02860216
PUBCHEM-ZINC02033815