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CHEMDIV-ZINC01459834

 MMsINC code: MMs00866232
Type: Neutral
Formula: C24H24N4O
SMILES:   O=C1CC(Cc2n(ncc12)-c1[nH]c2c(n1)cccc2)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C24H24N4O/c1-24(2,3)17-10-8-15(9-11-17)16-12-21-18(22(29)13-16)14-25-28(21)23-26-19-6-4-5-7-20(19)27-23/h4-11,14,16H,12-13H2,1-3H3,(H,26,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.483 g/mol  logS: -6.80736  SlogP: 4.95877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531856  Sterimol/B1: 3.1538  Sterimol/B2: 4.13439  Sterimol/B3: 4.3703
  Sterimol/B4: 9.53112  Sterimol/L: 17.5854 
 
 Surface and Volume Properties
  Accessible surface: 663.865  Positive charged surface: 417.179  Negative charged surface: 246.687  Volume: 378.375
  Hydrophobic surface: 513.872  Hydrophilic surface: 149.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.