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NANOSIN-ZINC04589484

 MMsINC code: MMs02208076
Type: Neutral
Formula: C23H25NO2
SMILES:   O1C(=N\C(=C\c2ccc(cc2)C(C)C)\C1=O)c1ccc(cc1)CCCC
InChI:   InChI=1/C23H25NO2/c1-4-5-6-17-7-13-20(14-8-17)22-24-21(23(25)26-22)15-18-9-11-19(12-10-18)16(2)3/h7-16H,4-6H2,1-3H3/b21-15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.458 g/mol  logS: -8.58095  SlogP: 5.49707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324658  Sterimol/B1: 2.17879  Sterimol/B2: 2.87154  Sterimol/B3: 5.01117
  Sterimol/B4: 9.30573  Sterimol/L: 18.847 
 
 Surface and Volume Properties
  Accessible surface: 666.651  Positive charged surface: 412.534  Negative charged surface: 254.118  Volume: 365
  Hydrophobic surface: 523.64  Hydrophilic surface: 143.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.