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CHEMBLOCK-ZINC01426367

 MMsINC code: MMs00521192
Type: Neutral
Formula: C23H22N2O3
SMILES:   O=C1N(NC(=O)C(C)C)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C
InChI:   InChI=1/C23H22N2O3/c1-12(2)20(26)24-25-21(27)18-17-13-8-4-6-10-15(13)23(3,19(18)22(25)28)16-11-7-5-9-14(16)17/h4-12,17-19H,1-3H3,(H,24,26)/t17-,18-,19+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -4.5695  SlogP: 2.7399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190525  Sterimol/B1: 2.80454  Sterimol/B2: 4.49829  Sterimol/B3: 4.60374
  Sterimol/B4: 6.82338  Sterimol/L: 15.9271 
 
 Surface and Volume Properties
  Accessible surface: 572.529  Positive charged surface: 362.147  Negative charged surface: 210.382  Volume: 353.625
  Hydrophobic surface: 440.869  Hydrophilic surface: 131.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.