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CHEMBLOCK-ZINC04258752

 MMsINC code: MMs00546900
Type: Neutral
Formula: C22H23N3O4
SMILES:   O1CCN(CC1)CCNC(=O)c1cc2c(cc1)C(=O)N(C2=O)c1ccc(cc1)C
InChI:   InChI=1/C22H23N3O4/c1-15-2-5-17(6-3-15)25-21(27)18-7-4-16(14-19(18)22(25)28)20(26)23-8-9-24-10-12-29-13-11-24/h2-7,14H,8-13H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -4.56801  SlogP: 1.85762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00952015  Sterimol/B1: 3.02634  Sterimol/B2: 3.2283  Sterimol/B3: 3.41793
  Sterimol/B4: 4.82386  Sterimol/L: 23.0775 
 
 Surface and Volume Properties
  Accessible surface: 680.408  Positive charged surface: 449.473  Negative charged surface: 230.935  Volume: 369
  Hydrophobic surface: 552.722  Hydrophilic surface: 127.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00546901
CHEMBLOCK-ZINC04258752