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COMGENEX-ZINC06728328

 MMsINC code: MMs01196377
Type: Neutral
Formula: C23H33N3O4
SMILES:   O1CCCC1C(=O)N(CCc1c2c([nH]c1)cccc2)CC(NC(OC(C)(C)C)=O)C
InChI:   InChI=1/C23H33N3O4/c1-16(25-22(28)30-23(2,3)4)15-26(21(27)20-10-7-13-29-20)12-11-17-14-24-19-9-6-5-8-18(17)19/h5-6,8-9,14,16,20,24H,7,10-13,15H2,1-4H3,(H,25,28)/t16-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.534 g/mol  logS: -4.02964  SlogP: 3.63117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20695  Sterimol/B1: 2.06497  Sterimol/B2: 7.1132  Sterimol/B3: 7.24019
  Sterimol/B4: 7.54552  Sterimol/L: 15.5365 
 
 Surface and Volume Properties
  Accessible surface: 729.921  Positive charged surface: 486.213  Negative charged surface: 239.423  Volume: 415.25
  Hydrophobic surface: 549.451  Hydrophilic surface: 180.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.