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AURORAFEINCHEMIE-ZINC06779646

 MMsINC code: MMs00481347
Type: Neutral
Formula: C23H24N4O3
SMILES:   O(C)c1ccc(cc1)C1c2c(n(nc2C)C)NC(=O)C1NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C23H24N4O3/c1-13-6-5-7-16(12-13)22(28)24-20-19(15-8-10-17(30-4)11-9-15)18-14(2)26-27(3)21(18)25-23(20)29/h5-12,19-20H,1-4H3,(H,24,28)(H,25,29)/t19-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=125.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -4.83277  SlogP: 3.28734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139712  Sterimol/B1: 2.41563  Sterimol/B2: 3.86787  Sterimol/B3: 5.21495
  Sterimol/B4: 8.54663  Sterimol/L: 18.7705 
 
 Surface and Volume Properties
  Accessible surface: 690.962  Positive charged surface: 443.353  Negative charged surface: 247.609  Volume: 389.25
  Hydrophobic surface: 583.688  Hydrophilic surface: 107.274
 
 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.