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PUBCHEM-ZINC03685943

 MMsINC code: MMs03041322
Type: Neutral
Formula: C23H30N2O
SMILES:   O(C)c1cc(ccc1)-c1[nH]c2c(cc(cc2)CCCC)c1CCCCN
InChI:   InChI=1/C23H30N2O/c1-3-4-8-17-12-13-22-21(15-17)20(11-5-6-14-24)23(25-22)18-9-7-10-19(16-18)26-2/h7,9-10,12-13,15-16,25H,3-6,8,11,14,24H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.506 g/mol  logS: -6.26985  SlogP: 5.46744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655889  Sterimol/B1: 3.4445  Sterimol/B2: 4.37787  Sterimol/B3: 6.48302
  Sterimol/B4: 6.75097  Sterimol/L: 18.8441 
 
 Surface and Volume Properties
  Accessible surface: 693.716  Positive charged surface: 509.56  Negative charged surface: 179.853  Volume: 379
  Hydrophobic surface: 571.037  Hydrophilic surface: 122.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03041323
PUBCHEM-ZINC03685943