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ANALYTICONDISCOVERY-ZINC05415530

 MMsINC code: MMs00037297
Type: Neutral
Formula: C21H31N3O4
SMILES:   O1c2cc(ccc2OC1)CNC(=O)CC1CCN(CC1CC)C(=O)NC(C)C
InChI:   InChI=1/C21H31N3O4/c1-4-16-12-24(21(26)23-14(2)3)8-7-17(16)10-20(25)22-11-15-5-6-18-19(9-15)28-13-27-18/h5-6,9,14,16-17H,4,7-8,10-13H2,1-3H3,(H,22,25)(H,23,26)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.496 g/mol  logS: -3.27595  SlogP: 3.1541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731861  Sterimol/B1: 2.46956  Sterimol/B2: 2.50732  Sterimol/B3: 6.23335
  Sterimol/B4: 7.54312  Sterimol/L: 20.0283 
 
 Surface and Volume Properties
  Accessible surface: 695.583  Positive charged surface: 510.414  Negative charged surface: 185.169  Volume: 385.375
  Hydrophobic surface: 508.763  Hydrophilic surface: 186.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.