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IBS-ZINC05429150

 MMsINC code: MMs01947040
Type: Neutral
Formula: C19H29N3O5
SMILES:   OC1CN(N(CC1NC(Cc1ccccc1)C)C(OCC)=O)C(OCC)=O
InChI:   InChI=1/C19H29N3O5/c1-4-26-18(24)21-12-16(17(23)13-22(21)19(25)27-5-2)20-14(3)11-15-9-7-6-8-10-15/h6-10,14,16-17,20,23H,4-5,11-13H2,1-3H3/t14-,16+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.457 g/mol  logS: -2.5135  SlogP: 1.78227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790955  Sterimol/B1: 2.4706  Sterimol/B2: 4.082  Sterimol/B3: 5.50724
  Sterimol/B4: 5.93898  Sterimol/L: 16.4893 
 
 Surface and Volume Properties
  Accessible surface: 647.497  Positive charged surface: 462.211  Negative charged surface: 185.287  Volume: 372.75
  Hydrophobic surface: 493.35  Hydrophilic surface: 154.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01947041
IBS-ZINC05429150