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CHEMDIV-ZINC03656445

 MMsINC code: MMs00915170
Type: Neutral
Formula: C22H26N6O
SMILES:   O(CC)c1cc2c(nc(nc2C)NC=2NCN(CN=2)CCc2ccccc2)cc1
InChI:   InChI=1/C22H26N6O/c1-3-29-18-9-10-20-19(13-18)16(2)25-22(26-20)27-21-23-14-28(15-24-21)12-11-17-7-5-4-6-8-17/h4-10,13H,3,11-12,14-15H2,1-2H3,(H2,23,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.491 g/mol  logS: -4.85232  SlogP: 3.16769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203374  Sterimol/B1: 2.56681  Sterimol/B2: 3.24668  Sterimol/B3: 3.34495
  Sterimol/B4: 9.53107  Sterimol/L: 20.0898 
 
 Surface and Volume Properties
  Accessible surface: 712.124  Positive charged surface: 492.989  Negative charged surface: 213.726  Volume: 387.5
  Hydrophobic surface: 565.105  Hydrophilic surface: 147.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.