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PUBCHEM-ZINC05408403

 MMsINC code: MMs03259089
Type: Neutral
Formula: C19H25N3O5
SMILES:   O(C)c1cc2c(NC(O)=C(C(=O)NCC3N(CCC3)CC)C2=O)cc1OC
InChI:   InChI=1/C19H25N3O5/c1-4-22-7-5-6-11(22)10-20-18(24)16-17(23)12-8-14(26-2)15(27-3)9-13(12)21-19(16)25/h8-9,11H,4-7,10H2,1-3H3,(H,20,24)(H2,21,23,25)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.425 g/mol  logS: -2.93135  SlogP: 1.6821  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0389181  Sterimol/B1: 2.47514  Sterimol/B2: 5.23043  Sterimol/B3: 5.32459
  Sterimol/B4: 6.81787  Sterimol/L: 19.4047 
 
 Surface and Volume Properties
  Accessible surface: 646.27  Positive charged surface: 516.528  Negative charged surface: 129.741  Volume: 350.625
  Hydrophobic surface: 487.782  Hydrophilic surface: 158.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03259090
PUBCHEM-ZINC05408403