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PUBCHEM-ZINC05830250

 MMsINC code: MMs03405108
Type: Neutral
Formula: C22H30N2O2
SMILES:   O(CC)C(=O)NCC(CCN1CCCCC1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H30N2O2/c1-2-26-22(25)23-17-19(13-16-24-14-6-3-7-15-24)21-12-8-10-18-9-4-5-11-20(18)21/h4-5,8-12,19H,2-3,6-7,13-17H2,1H3,(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.494 g/mol  logS: -4.60276  SlogP: 4.5455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119679  Sterimol/B1: 3.33034  Sterimol/B2: 3.94918  Sterimol/B3: 5.70064
  Sterimol/B4: 8.27485  Sterimol/L: 18.4582 
 
 Surface and Volume Properties
  Accessible surface: 669.566  Positive charged surface: 483.211  Negative charged surface: 181.23  Volume: 371.25
  Hydrophobic surface: 590.03  Hydrophilic surface: 79.536
 
 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


MMs03405109
PUBCHEM-ZINC05830250