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CHEMDIV-ZINC03660310

 MMsINC code: MMs00915695
Type: Neutral
Formula: C23H25N3O4
SMILES:   O(C)c1ccc(N2CCN(CC2)C(=O)Cc2c3c(n(C)c2C(O)=O)cccc3)cc1
InChI:   InChI=1/C23H25N3O4/c1-24-20-6-4-3-5-18(20)19(22(24)23(28)29)15-21(27)26-13-11-25(12-14-26)16-7-9-17(30-2)10-8-16/h3-10H,11-15H2,1-2H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -3.71369  SlogP: 3.13557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491012  Sterimol/B1: 2.98634  Sterimol/B2: 3.71015  Sterimol/B3: 3.84858
  Sterimol/B4: 7.78351  Sterimol/L: 20.5663 
 
 Surface and Volume Properties
  Accessible surface: 674.676  Positive charged surface: 482.263  Negative charged surface: 188.789  Volume: 390.625
  Hydrophobic surface: 552.724  Hydrophilic surface: 121.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00915696
CHEMDIV-ZINC03660310