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ANALYTICONDISCOVERY-ZINC05399865

 MMsINC code: MMs00036400
Type: Neutral
Formula: C24H28N6O2
SMILES:   O1C2C(OCC2NCc2ncccc2)C(Nc2nc(ccn2)-c2ccc(N(C)C)cc2)C1
InChI:   InChI=1/C24H28N6O2/c1-30(2)18-8-6-16(7-9-18)19-10-12-26-24(28-19)29-21-15-32-22-20(14-31-23(21)22)27-13-17-5-3-4-11-25-17/h3-12,20-23,27H,13-15H2,1-2H3,(H,26,28,29)/t20-,21-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.528 g/mol  logS: -4.02111  SlogP: 2.6075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231362  Sterimol/B1: 2.01711  Sterimol/B2: 3.58532  Sterimol/B3: 4.13072
  Sterimol/B4: 9.34249  Sterimol/L: 23.4461 
 
 Surface and Volume Properties
  Accessible surface: 769.538  Positive charged surface: 589.017  Negative charged surface: 174.986  Volume: 423
  Hydrophobic surface: 667.791  Hydrophilic surface: 101.747
 
 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.