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CHEMDIV-ZINC03660297

 MMsINC code: MMs00915679
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)Cc1c2c(n(C)c1C(O)=O)cccc2
InChI:   InChI=1/C22H24N2O5/c1-24-17-7-5-4-6-15(17)16(21(24)22(26)27)13-20(25)23-11-10-14-8-9-18(28-2)19(12-14)29-3/h4-9,12H,10-11,13H2,1-3H3,(H,23,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -3.82884  SlogP: 3.15424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622516  Sterimol/B1: 2.46183  Sterimol/B2: 4.14016  Sterimol/B3: 5.08224
  Sterimol/B4: 7.52091  Sterimol/L: 18.7387 
 
 Surface and Volume Properties
  Accessible surface: 697.632  Positive charged surface: 506.5  Negative charged surface: 187.508  Volume: 379
  Hydrophobic surface: 559.015  Hydrophilic surface: 138.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00915680
CHEMDIV-ZINC03660297