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PUBCHEM-ZINC03737400

 MMsINC code: MMs03064601
Type: Neutral
Formula: C24H30N2O2
SMILES:   O(C)c1ccc(cc1C(C)(C)C)C1NCCc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C24H30N2O2/c1-6-28-16-8-9-20-18(14-16)17-11-12-25-22(23(17)26-20)15-7-10-21(27-5)19(13-15)24(2,3)4/h7-10,13-14,22,25-26H,6,11-12H2,1-5H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -5.65407  SlogP: 5.20327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113216  Sterimol/B1: 3.05048  Sterimol/B2: 4.68741  Sterimol/B3: 5.07259
  Sterimol/B4: 8.06848  Sterimol/L: 18.5602 
 
 Surface and Volume Properties
  Accessible surface: 677.327  Positive charged surface: 497.921  Negative charged surface: 173.871  Volume: 390.625
  Hydrophobic surface: 561.977  Hydrophilic surface: 115.35
 
 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


MMs03064602
PUBCHEM-ZINC03737400