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COMGENEX-ZINC06836551

 MMsINC code: MMs01215136
Type: Neutral
Formula: C23H31N3O5
SMILES:   O1CCCC1CNC(=O)C1N(C(=O)c2ccccc2)C2(OC1)CCN(CC2)C(=O)CC
InChI:   InChI=1/C23H31N3O5/c1-2-20(27)25-12-10-23(11-13-25)26(22(29)17-7-4-3-5-8-17)19(16-31-23)21(28)24-15-18-9-6-14-30-18/h3-5,7-8,18-19H,2,6,9-16H2,1H3,(H,24,28)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=237.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.517 g/mol  logS: -3.46814  SlogP: 1.5515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687577  Sterimol/B1: 2.47094  Sterimol/B2: 5.14841  Sterimol/B3: 5.60742
  Sterimol/B4: 5.63193  Sterimol/L: 19.3466 
 
 Surface and Volume Properties
  Accessible surface: 668.819  Positive charged surface: 490.482  Negative charged surface: 178.337  Volume: 405
  Hydrophobic surface: 567.694  Hydrophilic surface: 101.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.