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PUBCHEM-ZINC03687944

 MMsINC code: MMs03042388
Type: Neutral
Formula: C24H30N2O2
SMILES:   O1CCOc2c1cc(cc2)-c1[nH]c2c(cc(cc2)C(CC)C)c1CCCCN
InChI:   InChI=1/C24H30N2O2/c1-3-16(2)17-7-9-21-20(14-17)19(6-4-5-11-25)24(26-21)18-8-10-22-23(15-18)28-13-12-27-22/h7-10,14-16,26H,3-6,11-13,25H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -6.46907  SlogP: 5.40097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794687  Sterimol/B1: 2.52189  Sterimol/B2: 5.01249  Sterimol/B3: 5.56353
  Sterimol/B4: 7.68856  Sterimol/L: 18.8295 
 
 Surface and Volume Properties
  Accessible surface: 705.125  Positive charged surface: 522.18  Negative charged surface: 177.989  Volume: 391.375
  Hydrophobic surface: 554.674  Hydrophilic surface: 150.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03042389
PUBCHEM-ZINC03687944