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ANALYTICONDISCOVERY-ZINC05396119

 MMsINC code: MMs00035632
Type: Neutral
Formula: C20H21N5O2
SMILES:   O1C2C(OCC2n2nnc(c2)-c2ncccc2)C(NCc2ccccc2)C1
InChI:   InChI=1/C20H21N5O2/c1-2-6-14(7-3-1)10-22-17-12-26-20-18(13-27-19(17)20)25-11-16(23-24-25)15-8-4-5-9-21-15/h1-9,11,17-20,22H,10,12-13H2/t17-,18-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.421 g/mol  logS: -2.45883  SlogP: 2.1991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066747  Sterimol/B1: 2.38174  Sterimol/B2: 3.54065  Sterimol/B3: 4.23462
  Sterimol/B4: 7.81503  Sterimol/L: 18.4365 
 
 Surface and Volume Properties
  Accessible surface: 644.822  Positive charged surface: 413.138  Negative charged surface: 231.683  Volume: 347.75
  Hydrophobic surface: 532.98  Hydrophilic surface: 111.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.