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IBS-ZINC02129512

 MMsINC code: MMs01792337
Type: Neutral
Formula: C24H28N4O3
SMILES:   O(C)c1cc(ccc1OC)CCNCC(=O)Nc1c2CCN(c2nc2c1cccc2)C
InChI:   InChI=1/C24H28N4O3/c1-28-13-11-18-23(17-6-4-5-7-19(17)26-24(18)28)27-22(29)15-25-12-10-16-8-9-20(30-2)21(14-16)31-3/h4-9,14,25H,10-13,15H2,1-3H3,(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -4.29512  SlogP: 3.01504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292915  Sterimol/B1: 2.04604  Sterimol/B2: 2.91668  Sterimol/B3: 4.84698
  Sterimol/B4: 8.96361  Sterimol/L: 20.6245 
 
 Surface and Volume Properties
  Accessible surface: 753.008  Positive charged surface: 575.866  Negative charged surface: 173.252  Volume: 413.625
  Hydrophobic surface: 640.622  Hydrophilic surface: 112.386
 
 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.