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COMGENEX-ZINC04591795

 MMsINC code: MMs01151027
Type: Neutral
Formula: C24H27N3O4
SMILES:   O1CC(=O)N(c2cc(ccc12)C(=O)C)Cc1cc(ccc1)C(=O)N1CCN(CC1)CC
InChI:   InChI=1/C24H27N3O4/c1-3-25-9-11-26(12-10-25)24(30)20-6-4-5-18(13-20)15-27-21-14-19(17(2)28)7-8-22(21)31-16-23(27)29/h4-8,13-14H,3,9-12,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -4.17445  SlogP: 2.8589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107044  Sterimol/B1: 3.27773  Sterimol/B2: 5.14985  Sterimol/B3: 5.76732
  Sterimol/B4: 7.93849  Sterimol/L: 16.976 
 
 Surface and Volume Properties
  Accessible surface: 677.783  Positive charged surface: 465.741  Negative charged surface: 212.042  Volume: 403.875
  Hydrophobic surface: 539.081  Hydrophilic surface: 138.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01151028
COMGENEX-ZINC04591795