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CHEMDIV-ZINC06772732

 MMsINC code: MMs01020327
Type: Neutral
Formula: C24H24N4O
SMILES:   O=C(NCC(C)c1ccccc1)c1c2c(nc(c1)C)n(nc2C)-c1ccccc1
InChI:   InChI=1/C24H24N4O/c1-16(19-10-6-4-7-11-19)15-25-24(29)21-14-17(2)26-23-22(21)18(3)27-28(23)20-12-8-5-9-13-20/h4-14,16H,15H2,1-3H3,(H,25,29)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.483 g/mol  logS: -6.16844  SlogP: 4.57084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358079  Sterimol/B1: 2.03492  Sterimol/B2: 3.61102  Sterimol/B3: 3.80393
  Sterimol/B4: 9.03812  Sterimol/L: 21.032 
 
 Surface and Volume Properties
  Accessible surface: 685.267  Positive charged surface: 408.747  Negative charged surface: 270.867  Volume: 389.625
  Hydrophobic surface: 623.515  Hydrophilic surface: 61.752
 
 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.