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PUBCHEM-ZINC05985943

 MMsINC code: MMs03477983
Type: Neutral
Formula: C21H23N3O4
SMILES:   Oc1cc(ccc1)C1N(CCCN(C)C)C(=O)C(=O)C1C(=O)c1ccncc1
InChI:   InChI=1/C21H23N3O4/c1-23(2)11-4-12-24-18(15-5-3-6-16(25)13-15)17(20(27)21(24)28)19(26)14-7-9-22-10-8-14/h3,5-10,13,17-18,25H,4,11-12H2,1-2H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -2.24051  SlogP: 1.7859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130123  Sterimol/B1: 3.73812  Sterimol/B2: 3.91852  Sterimol/B3: 4.51817
  Sterimol/B4: 6.44186  Sterimol/L: 15.4118 
 
 Surface and Volume Properties
  Accessible surface: 590.281  Positive charged surface: 437.343  Negative charged surface: 152.938  Volume: 358
  Hydrophobic surface: 418.909  Hydrophilic surface: 171.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs03477984
PUBCHEM-ZINC05985943