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ANALYTICONDISCOVERY-ZINC08296492

 MMsINC code: MMs00039426
Type: Neutral
Formula: C24H21N5O4
SMILES:   O(C)c1ccc(cc1)-c1cc2c(NC(=O)C3N(CCC3NC(=O)c3nccnc3)C2=O)cc1
InChI:   InChI=1/C24H21N5O4/c1-33-16-5-2-14(3-6-16)15-4-7-18-17(12-15)24(32)29-11-8-19(21(29)23(31)27-18)28-22(30)20-13-25-9-10-26-20/h2-7,9-10,12-13,19,21H,8,11H2,1H3,(H,27,31)(H,28,30)/t19-,21-/m0/s1

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Potential Energy
Epot(MMFF94)=170.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.463 g/mol  logS: -4.18043  SlogP: 2.1174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942951  Sterimol/B1: 2.23406  Sterimol/B2: 4.77566  Sterimol/B3: 6.48609
  Sterimol/B4: 7.12553  Sterimol/L: 21.0802 
 
 Surface and Volume Properties
  Accessible surface: 715.369  Positive charged surface: 481.77  Negative charged surface: 221.671  Volume: 401.75
  Hydrophobic surface: 542.075  Hydrophilic surface: 173.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.