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NCID-ZINC05543809

 MMsINC code: MMs02473128
Type: Tautomer
Formula: C22H25N3O4
SMILES:   O=C1N(CCC1c1cc([nH]c1C(=O)\C=C(\N)/C)C(OCC)=O)Cc1ccccc1
InChI:   InChI=1/C22H25N3O4/c1-3-29-22(28)18-12-17(20(24-18)19(26)11-14(2)23)16-9-10-25(21(16)27)13-15-7-5-4-6-8-15/h4-8,11-12,16,24H,3,9-10,13,23H2,1-2H3/b14-11+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -3.51256  SlogP: 3.0191  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0729566  Sterimol/B1: 2.57335  Sterimol/B2: 3.78015  Sterimol/B3: 4.0354
  Sterimol/B4: 11.9155  Sterimol/L: 16.308 
 
 Surface and Volume Properties
  Accessible surface: 703.03  Positive charged surface: 460.665  Negative charged surface: 242.365  Volume: 383.125
  Hydrophobic surface: 497.565  Hydrophilic surface: 205.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02473127
NCID-ZINC05543809