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CHEMBLOCK-ZINC04708830

 MMsINC code: MMs00571670
Type: Neutral
Formula: C24H28N2O5
SMILES:   O1CCN(CC1)Cc1c2c(n(c(C)c2C(OCC)=O)-c2ccc(OC)cc2)ccc1O
InChI:   InChI=1/C24H28N2O5/c1-4-31-24(28)22-16(2)26(17-5-7-18(29-3)8-6-17)20-9-10-21(27)19(23(20)22)15-25-11-13-30-14-12-25/h5-10,27H,4,11-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.26634  SlogP: 3.92842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970377  Sterimol/B1: 2.15384  Sterimol/B2: 3.18376  Sterimol/B3: 5.08276
  Sterimol/B4: 10.3309  Sterimol/L: 18.1187 
 
 Surface and Volume Properties
  Accessible surface: 692.037  Positive charged surface: 498.671  Negative charged surface: 188.227  Volume: 412.25
  Hydrophobic surface: 585.579  Hydrophilic surface: 106.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00571671
CHEMBLOCK-ZINC04708830