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ANALYTICONDISCOVERY-ZINC05397647

 MMsINC code: MMs00036065
Type: Neutral
Formula: C22H23N5O2
SMILES:   O1C2C(OCC2NCc2ncccc2)C(Nc2nc(ccn2)-c2ccccc2)C1
InChI:   InChI=1/C22H23N5O2/c1-2-6-15(7-3-1)17-9-11-24-22(26-17)27-19-14-29-20-18(13-28-21(19)20)25-12-16-8-4-5-10-23-16/h1-11,18-21,25H,12-14H2,(H,24,26,27)/t18-,19-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.459 g/mol  logS: -4.0937  SlogP: 2.5415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319289  Sterimol/B1: 2.96856  Sterimol/B2: 3.56042  Sterimol/B3: 4.1228
  Sterimol/B4: 7.64866  Sterimol/L: 21.7882 
 
 Surface and Volume Properties
  Accessible surface: 698.413  Positive charged surface: 486.413  Negative charged surface: 206.464  Volume: 376
  Hydrophobic surface: 596.834  Hydrophilic surface: 101.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.