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CHEMDIV-ZINC06808935

 MMsINC code: MMs01036447
Type: Neutral
Formula: C24H32N4O
SMILES:   O=C(NC(CC)C)CCc1c(c2c(nc1C)n(nc2C)-c1cc(C)c(cc1)C)C
InChI:   InChI=1/C24H32N4O/c1-8-16(4)25-22(29)12-11-21-17(5)23-19(7)27-28(24(23)26-18(21)6)20-10-9-14(2)15(3)13-20/h9-10,13,16H,8,11-12H2,1-7H3,(H,25,29)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.547 g/mol  logS: -6.35864  SlogP: 4.80987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567294  Sterimol/B1: 2.7539  Sterimol/B2: 5.23679  Sterimol/B3: 5.24313
  Sterimol/B4: 5.54616  Sterimol/L: 20.2174 
 
 Surface and Volume Properties
  Accessible surface: 729.456  Positive charged surface: 468.245  Negative charged surface: 255.222  Volume: 413.125
  Hydrophobic surface: 638.913  Hydrophilic surface: 90.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.