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IBS-ZINC06664402

 MMsINC code: MMs01963631
Type: Neutral
Formula: C24H24N4O3
SMILES:   O=C1N(C(Cc2c3c([nH]c2)cccc3)C(=O)N2CCCCC2)C(=O)Nc2c1cccc2
InChI:   InChI=1/C24H24N4O3/c29-22-18-9-3-5-11-20(18)26-24(31)28(22)21(23(30)27-12-6-1-7-13-27)14-16-15-25-19-10-4-2-8-17(16)19/h2-5,8-11,15,21,25H,1,6-7,12-14H2,(H,26,31)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -4.77191  SlogP: 3.77937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128297  Sterimol/B1: 3.30289  Sterimol/B2: 3.38696  Sterimol/B3: 4.7287
  Sterimol/B4: 9.59915  Sterimol/L: 16.1249 
 
 Surface and Volume Properties
  Accessible surface: 640.316  Positive charged surface: 401.192  Negative charged surface: 235.777  Volume: 391.875
  Hydrophobic surface: 514.335  Hydrophilic surface: 125.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.