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COMGENEX-ZINC04761058

 MMsINC code: MMs01158407
Type: Neutral
Formula: C19H23N3O4
SMILES:   o1c(ccc1C(=O)NCCN(C)C)CN1c2cc(ccc2OCC1=O)C
InChI:   InChI=1/C19H23N3O4/c1-13-4-6-16-15(10-13)22(18(23)12-25-16)11-14-5-7-17(26-14)19(24)20-8-9-21(2)3/h4-7,10H,8-9,11-12H2,1-3H3,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.41 g/mol  logS: -3.87053  SlogP: 2.07142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941561  Sterimol/B1: 2.52428  Sterimol/B2: 2.54473  Sterimol/B3: 5.39665
  Sterimol/B4: 9.73545  Sterimol/L: 16.4921 
 
 Surface and Volume Properties
  Accessible surface: 638.666  Positive charged surface: 461.569  Negative charged surface: 177.097  Volume: 341.875
  Hydrophobic surface: 533.303  Hydrophilic surface: 105.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01158408
COMGENEX-ZINC04761058