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CHEMBLOCK-ZINC01428911

 MMsINC code: MMs00522663
Type: Neutral
Formula: C25H23N3O2
SMILES:   O=C(Nc1cc2c(c3c(nc2-c2ccccc2)cc(NC(=O)CC)cc3)cc1)CC
InChI:   InChI=1/C25H23N3O2/c1-3-23(29)26-17-10-12-19-20-13-11-18(27-24(30)4-2)15-22(20)28-25(21(19)14-17)16-8-6-5-7-9-16/h5-15H,3-4H2,1-2H3,(H,26,29)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -7.06892  SlogP: 5.752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198679  Sterimol/B1: 2.34142  Sterimol/B2: 2.5372  Sterimol/B3: 3.51626
  Sterimol/B4: 11.2076  Sterimol/L: 20.5035 
 
 Surface and Volume Properties
  Accessible surface: 699.64  Positive charged surface: 433.466  Negative charged surface: 247.989  Volume: 390.625
  Hydrophobic surface: 552.621  Hydrophilic surface: 147.019
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.