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IBS-ZINC02219875

 MMsINC code: MMs01806825
Type: Neutral
Formula: C20H29N3O5
SMILES:   O(C)c1cc2c(NC(=O)C(C(=O)NCCN(CCC)CCC)=C2O)cc1OC
InChI:   InChI=1/C20H29N3O5/c1-5-8-23(9-6-2)10-7-21-19(25)17-18(24)13-11-15(27-3)16(28-4)12-14(13)22-20(17)26/h11-12H,5-10H2,1-4H3,(H,21,25)(H2,22,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.468 g/mol  logS: -3.12804  SlogP: 2.1632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398794  Sterimol/B1: 2.48189  Sterimol/B2: 2.54704  Sterimol/B3: 4.87478
  Sterimol/B4: 8.72565  Sterimol/L: 20.3438 
 
 Surface and Volume Properties
  Accessible surface: 717.289  Positive charged surface: 542.504  Negative charged surface: 174.785  Volume: 382
  Hydrophobic surface: 512.479  Hydrophilic surface: 204.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01806826
IBS-ZINC02219875