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PUBCHEM-ZINC03687945

 MMsINC code: MMs03042390
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9286 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: 0.0690601  Sterimol/B1: 3.81221  Sterimol/B2: 4.28933  Sterimol/B3: 5.93819
  Sterimol/B4: 6.89351  Sterimol/L: 18.958 
 
 Surface and Volume Properties
  Accessible surface: 690.743  Positive charged surface: 516.742  Negative charged surface: 170.053  Volume: 394.375
  Hydrophobic surface: 541.573  Hydrophilic surface: 149.17
 
 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


MMs03042391
PUBCHEM-ZINC03687945