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ANALYTICONDISCOVERY-ZINC04258857

 MMsINC code: MMs00033589
Type: Neutral
Formula: C22H21N5O3
SMILES:   O=C1N2C(CN(CC2)C(=O)c2cccnc2)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H21N5O3/c28-20-19-13-26(21(29)14-4-3-7-23-11-14)8-9-27(19)22(30)18(25-20)10-15-12-24-17-6-2-1-5-16(15)17/h1-7,11-12,18-19,24H,8-10,13H2,(H,25,28)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.442 g/mol  logS: -2.82298  SlogP: 0.95697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081778  Sterimol/B1: 2.2978  Sterimol/B2: 3.70482  Sterimol/B3: 5.05627
  Sterimol/B4: 7.94612  Sterimol/L: 15.321 
 
 Surface and Volume Properties
  Accessible surface: 631.242  Positive charged surface: 419.353  Negative charged surface: 207.695  Volume: 367.375
  Hydrophobic surface: 468.248  Hydrophilic surface: 162.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.