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PUBCHEM-ZINC03685931

 MMsINC code: MMs03041312
Type: Neutral
Formula: C24H32N2O2
SMILES:   O(C)c1cc(cc(OC)c1)-c1[nH]c2c(cc(cc2)CCCC)c1CCCCN
InChI:   InChI=1/C24H32N2O2/c1-4-5-8-17-10-11-23-22(13-17)21(9-6-7-12-25)24(26-23)18-14-19(27-2)16-20(15-18)28-3/h10-11,13-16,26H,4-9,12,25H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.532 g/mol  logS: -6.32023  SlogP: 5.47604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782392  Sterimol/B1: 3.43847  Sterimol/B2: 5.4289  Sterimol/B3: 6.47117
  Sterimol/B4: 6.87452  Sterimol/L: 18.687 
 
 Surface and Volume Properties
  Accessible surface: 736.417  Positive charged surface: 563.041  Negative charged surface: 167.688  Volume: 402.75
  Hydrophobic surface: 602.592  Hydrophilic surface: 133.825
 
 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


MMs03041313
PUBCHEM-ZINC03685931