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AURORAFEINCHEMIE-ZINC06779658

 MMsINC code: MMs00481353
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C1Nc2n(nc(c2C(C1NC(=O)c1ccccc1)c1ccc(cc1)CC)C)C
InChI:   InChI=1/C23H24N4O2/c1-4-15-10-12-16(13-11-15)19-18-14(2)26-27(3)21(18)25-23(29)20(19)24-22(28)17-8-6-5-7-9-17/h5-13,19-20H,4H2,1-3H3,(H,24,28)(H,25,29)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -5.29761  SlogP: 3.53269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144464  Sterimol/B1: 3.52667  Sterimol/B2: 4.77128  Sterimol/B3: 4.81924
  Sterimol/B4: 7.67174  Sterimol/L: 18.7078 
 
 Surface and Volume Properties
  Accessible surface: 667.284  Positive charged surface: 413.717  Negative charged surface: 253.567  Volume: 383.625
  Hydrophobic surface: 546.747  Hydrophilic surface: 120.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.