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COMGENEX-ZINC06776822

 MMsINC code: MMs01209087
Type: Neutral
Formula: C23H31N3O4
SMILES:   O1CC(N(C(=O)c2ccc(cc2)C)C12CCN(CC2)C(=O)C1CC1)C(=O)NC(C)C
InChI:   InChI=1/C23H31N3O4/c1-15(2)24-20(27)19-14-30-23(10-12-25(13-11-23)21(28)17-8-9-17)26(19)22(29)18-6-4-16(3)5-7-18/h4-7,15,17,19H,8-14H2,1-3H3,(H,24,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=216.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -4.00119  SlogP: 2.08932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843683  Sterimol/B1: 2.49496  Sterimol/B2: 3.61036  Sterimol/B3: 4.17312
  Sterimol/B4: 8.92375  Sterimol/L: 17.0271 
 
 Surface and Volume Properties
  Accessible surface: 653.617  Positive charged surface: 445.648  Negative charged surface: 207.97  Volume: 399.625
  Hydrophobic surface: 513.94  Hydrophilic surface: 139.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.