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AURORAFEINCHEMIE-ZINC05488525

 MMsINC code: MMs00475844
Type: Neutral
Formula: C20H23N5O2
SMILES:   O=C(NC(C(C)C)C(=O)NC(C)c1n2c(nn1)C=CC=C2)c1ccccc1
InChI:   InChI=1/C20H23N5O2/c1-13(2)17(22-19(26)15-9-5-4-6-10-15)20(27)21-14(3)18-24-23-16-11-7-8-12-25(16)18/h4-14,17H,1-3H3,(H,21,27)(H,22,26)/t14-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=78.5372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.437 g/mol  logS: -3.58638  SlogP: 2.5029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864432  Sterimol/B1: 2.91171  Sterimol/B2: 2.95849  Sterimol/B3: 5.17908
  Sterimol/B4: 7.26902  Sterimol/L: 18.6514 
 
 Surface and Volume Properties
  Accessible surface: 629.362  Positive charged surface: 349.915  Negative charged surface: 279.446  Volume: 357
  Hydrophobic surface: 481.753  Hydrophilic surface: 147.609
 
 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.