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PUBCHEM-ZINC05318467

 MMsINC code: MMs03239046
Type: Neutral
Formula: C22H26N2O3
SMILES:   OC1(c2c(CCc3ncccc13)cccc2)C(OCC1N(CCCC1)C)=O
InChI:   InChI=1/C22H26N2O3/c1-24-14-5-4-8-17(24)15-27-21(25)22(26)18-9-3-2-7-16(18)11-12-20-19(22)10-6-13-23-20/h2-3,6-7,9-10,13,17,26H,4-5,8,11-12,14-15H2,1H3/t17-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -3.09769  SlogP: 2.75504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964925  Sterimol/B1: 2.31213  Sterimol/B2: 5.27948  Sterimol/B3: 5.35341
  Sterimol/B4: 6.88365  Sterimol/L: 15.1142 
 
 Surface and Volume Properties
  Accessible surface: 587.686  Positive charged surface: 429.934  Negative charged surface: 157.753  Volume: 358
  Hydrophobic surface: 534.883  Hydrophilic surface: 52.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03239047
PUBCHEM-ZINC05318467