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PUBCHEM-ZINC01371230

 MMsINC code: MMs02800189
Type: Neutral
Formula: C22H25N3O3
SMILES:   O=C1Nc2c(C=C1CN(CCO)C(=O)NCc1ccccc1)c(cc(c2)C)C
InChI:   InChI=1/C22H25N3O3/c1-15-10-16(2)19-12-18(21(27)24-20(19)11-15)14-25(8-9-26)22(28)23-13-17-6-4-3-5-7-17/h3-7,10-12,26H,8-9,13-14H2,1-2H3,(H,23,28)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.64578  SlogP: 3.10944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109785  Sterimol/B1: 2.5654  Sterimol/B2: 3.41512  Sterimol/B3: 5.79476
  Sterimol/B4: 7.10458  Sterimol/L: 18.3622 
 
 Surface and Volume Properties
  Accessible surface: 665.541  Positive charged surface: 445.736  Negative charged surface: 219.805  Volume: 374.375
  Hydrophobic surface: 540.945  Hydrophilic surface: 124.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.