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PUBCHEM-ZINC05826636

 MMsINC code: MMs03403318
Type: Neutral
Formula: C22H31N3O2
SMILES:   O=C(Nc1cc(ccc1)/C(=N/NC(=O)C1CCCCC1)/C)C1CCCCC1
InChI:   InChI=1/C22H31N3O2/c1-16(24-25-22(27)18-11-6-3-7-12-18)19-13-8-14-20(15-19)23-21(26)17-9-4-2-5-10-17/h8,13-15,17-18H,2-7,9-12H2,1H3,(H,23,26)(H,25,27)/b24-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.509 g/mol  logS: -5.98754  SlogP: 4.6259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07571  Sterimol/B1: 2.3073  Sterimol/B2: 2.4398  Sterimol/B3: 6.37674
  Sterimol/B4: 8.29818  Sterimol/L: 19.6688 
 
 Surface and Volume Properties
  Accessible surface: 684.137  Positive charged surface: 491.34  Negative charged surface: 192.798  Volume: 378.625
  Hydrophobic surface: 599.518  Hydrophilic surface: 84.619
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.