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PUBCHEM-ZINC03685924

 MMsINC code: MMs03041308
Type: Neutral
Formula: C24H32N2O2
SMILES:   O(C)c1cc(OC)ccc1-c1[nH]c2c(cc(cc2)CCCC)c1CCCCN
InChI:   InChI=1/C24H32N2O2/c1-4-5-8-17-10-13-22-21(15-17)19(9-6-7-14-25)24(26-22)20-12-11-18(27-2)16-23(20)28-3/h10-13,15-16,26H,4-9,14,25H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7337 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: 0.114958  Sterimol/B1: 3.02144  Sterimol/B2: 6.4968  Sterimol/B3: 6.65722
  Sterimol/B4: 6.83727  Sterimol/L: 19.7808 
 
 Surface and Volume Properties
  Accessible surface: 735.99  Positive charged surface: 570.565  Negative charged surface: 160.287  Volume: 403.5
  Hydrophobic surface: 609.615  Hydrophilic surface: 126.375
 
 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


MMs03041309
PUBCHEM-ZINC03685924