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PUBCHEM-ZINC03688774

 MMsINC code: MMs03042758
Type: Neutral
Formula: C24H30N2O2
SMILES:   O1CCOc2c1cc(cc2)-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CCCCN
InChI:   InChI=1/C24H30N2O2/c1-24(2,3)17-8-9-20-19(15-17)18(6-4-5-11-25)23(26-20)16-7-10-21-22(14-16)28-13-12-27-21/h7-10,14-15,26H,4-6,11-13,25H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -6.46907  SlogP: 5.18497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803053  Sterimol/B1: 3.96228  Sterimol/B2: 4.03676  Sterimol/B3: 4.12463
  Sterimol/B4: 8.69313  Sterimol/L: 18.294 
 
 Surface and Volume Properties
  Accessible surface: 696.648  Positive charged surface: 508.634  Negative charged surface: 182.519  Volume: 392.5
  Hydrophobic surface: 534.324  Hydrophilic surface: 162.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03042759
PUBCHEM-ZINC03688774