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IFLAB-ZINC04376425

 MMsINC code: MMs02050261
Type: Neutral
Formula: C19H24N2O4
SMILES:   o1cccc1C(N1CCOCC1)CNC(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C19H24N2O4/c1-2-24-16-7-5-15(6-8-16)19(22)20-14-17(18-4-3-11-25-18)21-9-12-23-13-10-21/h3-8,11,17H,2,9-10,12-14H2,1H3,(H,20,22)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.411 g/mol  logS: -3.61744  SlogP: 2.5771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715847  Sterimol/B1: 3.61503  Sterimol/B2: 4.51803  Sterimol/B3: 5.05692
  Sterimol/B4: 5.65728  Sterimol/L: 18.344 
 
 Surface and Volume Properties
  Accessible surface: 623.907  Positive charged surface: 427.863  Negative charged surface: 196.045  Volume: 336.25
  Hydrophobic surface: 539.761  Hydrophilic surface: 84.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02050262
IFLAB-ZINC04376425