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ANALYTICONDISCOVERY-ZINC03838628

 MMsINC code: MMs00026024
Type: Neutral
Formula: C21H24N4O5
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(cc2)C(C)C)C(NC(=O)c2cncnc2)C1
InChI:   InChI=1/C21H24N4O5/c1-12(2)13-3-5-15(6-4-13)24-21(27)30-17-10-29-18-16(9-28-19(17)18)25-20(26)14-7-22-11-23-8-14/h3-8,11-12,16-19H,9-10H2,1-2H3,(H,24,27)(H,25,26)/t16-,17+,18+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=111.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.446 g/mol  logS: -4.59444  SlogP: 2.1133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229042  Sterimol/B1: 2.49886  Sterimol/B2: 3.28285  Sterimol/B3: 4.42175
  Sterimol/B4: 4.85887  Sterimol/L: 24.0842 
 
 Surface and Volume Properties
  Accessible surface: 706.368  Positive charged surface: 518.397  Negative charged surface: 187.971  Volume: 382.125
  Hydrophobic surface: 486.138  Hydrophilic surface: 220.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.