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PUBCHEM-ZINC03687837

 MMsINC code: MMs03042312
Type: Neutral
Formula: C24H32N2O2
SMILES:   O(C)c1cc(ccc1OC)-c1[nH]c2c(cc(cc2)C(CC)C)c1CCCCN
InChI:   InChI=1/C24H32N2O2/c1-5-16(2)17-9-11-21-20(14-17)19(8-6-7-13-25)24(26-21)18-10-12-22(27-3)23(15-18)28-4/h9-12,14-16,26H,5-8,13,25H2,1-4H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.532 g/mol  logS: -6.32023  SlogP: 5.64697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110617  Sterimol/B1: 3.03146  Sterimol/B2: 5.88721  Sterimol/B3: 6.12223
  Sterimol/B4: 7.06274  Sterimol/L: 18.8857 
 
 Surface and Volume Properties
  Accessible surface: 705.904  Positive charged surface: 544.48  Negative charged surface: 157.475  Volume: 405.75
  Hydrophobic surface: 559.676  Hydrophilic surface: 146.228
 
 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


MMs03042313
PUBCHEM-ZINC03687837