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IFLAB-ZINC04568655

 MMsINC code: MMs02059232
Type: Neutral
Formula: C23H31N3O5
SMILES:   O1CCN(CC1)C(CNC(=O)C(=O)NCCC=1CCCCC=1)c1cc2OCOc2cc1
InChI:   InChI=1/C23H31N3O5/c27-22(24-9-8-17-4-2-1-3-5-17)23(28)25-15-19(26-10-12-29-13-11-26)18-6-7-20-21(14-18)31-16-30-20/h4,6-7,14,19H,1-3,5,8-13,15-16H2,(H,24,27)(H,25,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.517 g/mol  logS: -3.8154  SlogP: 2.007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377202  Sterimol/B1: 2.69904  Sterimol/B2: 4.78134  Sterimol/B3: 6.43065
  Sterimol/B4: 7.14044  Sterimol/L: 20.7488 
 
 Surface and Volume Properties
  Accessible surface: 749.279  Positive charged surface: 573.473  Negative charged surface: 175.806  Volume: 411.625
  Hydrophobic surface: 576.463  Hydrophilic surface: 172.816
 
 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


MMs02059233
IFLAB-ZINC04568655