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PUBCHEM-ZINC05140074

 MMsINC code: MMs03211896
Type: Neutral
Formula: C22H26N2O3
SMILES:   O(C(=O)C=1n2c3C4N(CCCC4(C=1)CC)CCc3c1c2cccc1)COC
InChI:   InChI=1/C22H26N2O3/c1-3-22-10-6-11-23-12-9-16-15-7-4-5-8-17(15)24(19(16)20(22)23)18(13-22)21(25)27-14-26-2/h4-5,7-8,13,20H,3,6,9-12,14H2,1-2H3/t20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -3.7794  SlogP: 3.82777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109518  Sterimol/B1: 2.48952  Sterimol/B2: 3.42483  Sterimol/B3: 4.33273
  Sterimol/B4: 11.4687  Sterimol/L: 14.3874 
 
 Surface and Volume Properties
  Accessible surface: 584.762  Positive charged surface: 413.534  Negative charged surface: 166.576  Volume: 357
  Hydrophobic surface: 498.865  Hydrophilic surface: 85.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03211897
PUBCHEM-ZINC05140074