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PUBCHEM-ZINC03687914

 MMsINC code: MMs03042372
Type: Neutral
Formula: C24H32N2O
SMILES:   O(C)c1c(cccc1C)-c1[nH]c2c(cc(cc2)C(CC)C)c1CCCCN
InChI:   InChI=1/C24H32N2O/c1-5-16(2)18-12-13-22-21(15-18)19(10-6-7-14-25)23(26-22)20-11-8-9-17(3)24(20)27-4/h8-9,11-13,15-16,26H,5-7,10,14,25H2,1-4H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.533 g/mol  logS: -6.43032  SlogP: 5.94679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111649  Sterimol/B1: 2.74632  Sterimol/B2: 4.46401  Sterimol/B3: 5.05958
  Sterimol/B4: 8.79094  Sterimol/L: 16.915 
 
 Surface and Volume Properties
  Accessible surface: 693.414  Positive charged surface: 504.832  Negative charged surface: 185.067  Volume: 397.25
  Hydrophobic surface: 557.578  Hydrophilic surface: 135.836
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03042373
PUBCHEM-ZINC03687914