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IFLAB-ZINC04497003

 MMsINC code: MMs02054864
Type: Neutral
Formula: C21H19N3O3
SMILES:   O=C1N(CC(NC(=O)C(=O)c2c3c([nH]c2)cccc3)C1)c1ccc(cc1)C
InChI:   InChI=1/C21H19N3O3/c1-13-6-8-15(9-7-13)24-12-14(10-19(24)25)23-21(27)20(26)17-11-22-18-5-3-2-4-16(17)18/h2-9,11,14,22H,10,12H2,1H3,(H,23,27)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.401 g/mol  logS: -4.54738  SlogP: 2.58072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039797  Sterimol/B1: 3.20295  Sterimol/B2: 3.54224  Sterimol/B3: 4.18907
  Sterimol/B4: 7.12479  Sterimol/L: 19.6461 
 
 Surface and Volume Properties
  Accessible surface: 625.339  Positive charged surface: 355.745  Negative charged surface: 264.811  Volume: 341.625
  Hydrophobic surface: 476.669  Hydrophilic surface: 148.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.