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IFLAB-ZINC04554385

 MMsINC code: MMs02059125
Type: Neutral
Formula: C22H25N3O5
SMILES:   O1CCN(CC1)C(CNC(=O)C(=O)NCc1ccccc1)c1cc2OCOc2cc1
InChI:   InChI=1/C22H25N3O5/c26-21(23-13-16-4-2-1-3-5-16)22(27)24-14-18(25-8-10-28-11-9-25)17-6-7-19-20(12-17)30-15-29-19/h1-7,12,18H,8-11,13-15H2,(H,23,26)(H,24,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.458 g/mol  logS: -3.61595  SlogP: 1.5831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052599  Sterimol/B1: 3.36628  Sterimol/B2: 3.81955  Sterimol/B3: 4.49113
  Sterimol/B4: 6.62583  Sterimol/L: 20.6507 
 
 Surface and Volume Properties
  Accessible surface: 689.268  Positive charged surface: 475.179  Negative charged surface: 214.089  Volume: 384.125
  Hydrophobic surface: 522.492  Hydrophilic surface: 166.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02059126
IFLAB-ZINC04554385