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PUBCHEM-ZINC03741032

 MMsINC code: MMs03066682
Type: Neutral
Formula: C24H32N2O2
SMILES:   O(CC)c1cc(ccc1OCC)-c1[nH]c2c(cccc2CC)c1CCCCN
InChI:   InChI=1/C24H32N2O2/c1-4-17-10-9-12-20-19(11-7-8-15-25)24(26-23(17)20)18-13-14-21(27-5-2)22(16-18)28-6-3/h9-10,12-14,16,26H,4-8,11,15,25H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.532 g/mol  logS: -5.63076  SlogP: 5.47604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177873  Sterimol/B1: 2.98472  Sterimol/B2: 4.1548  Sterimol/B3: 4.82357
  Sterimol/B4: 11.2984  Sterimol/L: 16.9319 
 
 Surface and Volume Properties
  Accessible surface: 733.439  Positive charged surface: 538.194  Negative charged surface: 191.531  Volume: 405.5
  Hydrophobic surface: 573.984  Hydrophilic surface: 159.455
 
 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


MMs03066683
PUBCHEM-ZINC03741032