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AURORAFEINCHEMIE-ZINC04086319

 MMsINC code: MMs00468224
Type: Neutral
Formula: C21H21N3O3
SMILES:   OC(=O)C(NC(=O)C1NCc2c(C1)cccc2)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H21N3O3/c25-20(18-9-13-5-1-2-6-14(13)11-23-18)24-19(21(26)27)10-15-12-22-17-8-4-3-7-16(15)17/h1-8,12,18-19,22-23H,9-11H2,(H,24,25)(H,26,27)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -3.59693  SlogP: 2.26064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127917  Sterimol/B1: 2.49826  Sterimol/B2: 5.51059  Sterimol/B3: 6.41574
  Sterimol/B4: 6.46391  Sterimol/L: 15.2451 
 
 Surface and Volume Properties
  Accessible surface: 608.82  Positive charged surface: 367.511  Negative charged surface: 238.283  Volume: 345.125
  Hydrophobic surface: 425.893  Hydrophilic surface: 182.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs00468225
AURORAFEINCHEMIE-ZINC04086319