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IBS-ZINC05325113

 MMsINC code: MMs01939594
Type: Neutral
Formula: C24H26N4O3
SMILES:   O=C1N2C(=Nc3n(CCCOC)c(cc13)C(=O)NC(C)c1ccccc1)C(=CC=C2)C
InChI:   InChI=1/C24H26N4O3/c1-16-9-7-12-28-21(16)26-22-19(24(28)30)15-20(27(22)13-8-14-31-3)23(29)25-17(2)18-10-5-4-6-11-18/h4-7,9-12,15,17H,8,13-14H2,1-3H3,(H,25,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -4.4167  SlogP: 4.3369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643498  Sterimol/B1: 3.97913  Sterimol/B2: 4.02783  Sterimol/B3: 6.22302
  Sterimol/B4: 8.24905  Sterimol/L: 17.9086 
 
 Surface and Volume Properties
  Accessible surface: 726.323  Positive charged surface: 462.853  Negative charged surface: 263.47  Volume: 408.125
  Hydrophobic surface: 624.209  Hydrophilic surface: 102.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.