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CHEMDIV-ZINC06794348

 MMsINC code: MMs01024747
Type: Neutral
Formula: C23H24N4O3
SMILES:   O(CC)c1ccccc1CNC(=O)C(N1N2C(=NC(=O)C=C2C)c2c1cccc2)C
InChI:   InChI=1/C23H24N4O3/c1-4-30-20-12-8-5-9-17(20)14-24-23(29)16(3)27-19-11-7-6-10-18(19)22-25-21(28)13-15(2)26(22)27/h5-13,16H,4,14H2,1-3H3,(H,24,29)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -5.23117  SlogP: 3.2842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06477  Sterimol/B1: 2.55477  Sterimol/B2: 2.61409  Sterimol/B3: 4.99721
  Sterimol/B4: 9.20553  Sterimol/L: 16.4507 
 
 Surface and Volume Properties
  Accessible surface: 675.554  Positive charged surface: 399.62  Negative charged surface: 275.934  Volume: 389.625
  Hydrophobic surface: 523.966  Hydrophilic surface: 151.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.