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ANALYTICONDISCOVERY-ZINC05396078

 MMsINC code: MMs00035606
Type: Neutral
Formula: C20H21N5O2
SMILES:   O1C2C(OCC2n2nnc(c2)-c2ccccc2)C(NCc2ncccc2)C1
InChI:   InChI=1/C20H21N5O2/c1-2-6-14(7-3-1)16-11-25(24-23-16)18-13-27-19-17(12-26-20(18)19)22-10-15-8-4-5-9-21-15/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)=109.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.421 g/mol  logS: -2.64295  SlogP: 2.1991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621774  Sterimol/B1: 2.66368  Sterimol/B2: 3.67638  Sterimol/B3: 3.95796
  Sterimol/B4: 7.73771  Sterimol/L: 18.3382 
 
 Surface and Volume Properties
  Accessible surface: 649.534  Positive charged surface: 414.782  Negative charged surface: 234.752  Volume: 345.75
  Hydrophobic surface: 539.614  Hydrophilic surface: 109.92
 
 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.