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PUBCHEM-ZINC06417895

 MMsINC code: MMs03719036
Type: Neutral
Formula: C24H26N4O3
SMILES:   O=C1N(C(CC(C)C)C(=O)NNC=O)C(c2c1cccc2)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C24H26N4O3/c1-14(2)12-20(23(30)27-25-13-29)28-22(16-8-4-5-9-17(16)24(28)31)21-15(3)26-19-11-7-6-10-18(19)21/h4-11,13-14,20,22,26H,12H2,1-3H3,(H,25,29)(H,27,30)/t20-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -5.83137  SlogP: 3.30892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.341613  Sterimol/B1: 2.61699  Sterimol/B2: 6.16954  Sterimol/B3: 7.21559
  Sterimol/B4: 7.66906  Sterimol/L: 14.6654 
 
 Surface and Volume Properties
  Accessible surface: 662.394  Positive charged surface: 392.35  Negative charged surface: 268.98  Volume: 403.125
  Hydrophobic surface: 458.006  Hydrophilic surface: 204.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.