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COMGENEX-ZINC06683176

 MMsINC code: MMs01181342
Type: Neutral
Formula: C25H28N2O4
SMILES:   O1c2cc(ccc2OC1)CN(C(=O)C1CCc2c(C1)cccc2)C1CCCCNC1=O
InChI:   InChI=1/C25H28N2O4/c28-24-21(7-3-4-12-26-24)27(15-17-8-11-22-23(13-17)31-16-30-22)25(29)20-10-9-18-5-1-2-6-19(18)14-20/h1-2,5-6,8,11,13,20-21H,3-4,7,9-10,12,14-16H2,(H,26,28)/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=236.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -4.59178  SlogP: 3.48404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21171  Sterimol/B1: 3.61492  Sterimol/B2: 3.86118  Sterimol/B3: 5.48735
  Sterimol/B4: 8.68694  Sterimol/L: 15.5834 
 
 Surface and Volume Properties
  Accessible surface: 635.165  Positive charged surface: 417.438  Negative charged surface: 217.727  Volume: 393.625
  Hydrophobic surface: 506.918  Hydrophilic surface: 128.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.