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AURORAFEINCHEMIE-ZINC06779650

 MMsINC code: MMs00481349
Type: Neutral
Formula: C23H24N4O3
SMILES:   O(CC)c1ccc(cc1)C1c2c(n(nc2C)C)NC(=O)C1NC(=O)c1ccccc1
InChI:   InChI=1/C23H24N4O3/c1-4-30-17-12-10-15(11-13-17)19-18-14(2)26-27(3)21(18)25-23(29)20(19)24-22(28)16-8-6-5-7-9-16/h5-13,19-20H,4H2,1-3H3,(H,24,28)(H,25,29)/t19-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=121.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -4.68606  SlogP: 3.36902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135124  Sterimol/B1: 3.24626  Sterimol/B2: 3.99254  Sterimol/B3: 5.16644
  Sterimol/B4: 8.3121  Sterimol/L: 19.366 
 
 Surface and Volume Properties
  Accessible surface: 688.169  Positive charged surface: 431.368  Negative charged surface: 256.801  Volume: 390.625
  Hydrophobic surface: 561.752  Hydrophilic surface: 126.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.