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PUBCHEM-ZINC05979224

MMsINC code: MMs03474536

Type: Tautomer
Formula: C23H27N3O4
SMILES:   Oc1cc(ccc1)C\1N(CCCN(CC)CC)C(=O)C(=O)/C/1=C(/O)\c1ccncc1
InChI:   InChI=1/C23H27N3O4/c1-3-25(4-2)13-6-14-26-20(17-7-5-8-18(27)15-17)19(22(29)23(26)30)21(28)16-9-11-24-12-10-16/h5,7-12,15,20,27-28H,3-4,6,13-14H2,1-2H3/b21-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=98.7062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -2.99659  SlogP: 3.0363  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118185  Sterimol/B1: 4.28029  Sterimol/B2: 4.43481  Sterimol/B3: 4.47522
  Sterimol/B4: 6.58869  Sterimol/L: 16.2077 
 
 Surface and Volume Properties
  Accessible surface: 641.266  Positive charged surface: 448.971  Negative charged surface: 192.295  Volume: 397.875
  Hydrophobic surface: 418.089  Hydrophilic surface: 223.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs03474534
PUBCHEM-ZINC05979224