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PUBCHEM-ZINC06349983

 MMsINC code: MMs03679969
Type: Neutral
Formula: C22H26N4O4
SMILES:   o1cc(nc1C1CCCNC1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCC)=O
InChI:   InChI=1/C22H26N4O4/c1-2-29-22(28)18(10-15-12-24-17-8-4-3-7-16(15)17)25-20(27)19-13-30-21(26-19)14-6-5-9-23-11-14/h3-4,7-8,12-14,18,23-24H,2,5-6,9-11H2,1H3,(H,25,27)/t14-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.474 g/mol  logS: -3.41384  SlogP: 2.52707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632392  Sterimol/B1: 2.54824  Sterimol/B2: 3.37357  Sterimol/B3: 5.17342
  Sterimol/B4: 11.406  Sterimol/L: 17.6122 
 
 Surface and Volume Properties
  Accessible surface: 727.174  Positive charged surface: 492.76  Negative charged surface: 230.232  Volume: 391.875
  Hydrophobic surface: 556.074  Hydrophilic surface: 171.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03679970
PUBCHEM-ZINC06349983