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COMGENEX-ZINC06872265

 MMsINC code: MMs01219242
Type: Neutral
Formula: C24H27N3O4
SMILES:   O1CCCC1CNC(=O)C(NC(=O)C1ON=C(C1)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C24H27N3O4/c28-23(25-16-19-12-7-13-30-19)21(14-17-8-3-1-4-9-17)26-24(29)22-15-20(27-31-22)18-10-5-2-6-11-18/h1-6,8-11,19,21-22H,7,12-16H2,(H,25,28)(H,26,29)/t19-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -4.81763  SlogP: 2.20227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994994  Sterimol/B1: 2.85618  Sterimol/B2: 3.59471  Sterimol/B3: 6.21581
  Sterimol/B4: 7.63799  Sterimol/L: 19.2819 
 
 Surface and Volume Properties
  Accessible surface: 682.818  Positive charged surface: 444.053  Negative charged surface: 238.765  Volume: 406.5
  Hydrophobic surface: 566.124  Hydrophilic surface: 116.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.