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COMGENEX-ZINC06832972

 MMsINC code: MMs01212267
Type: Neutral
Formula: C26H32N2O3
SMILES:   O1CC(N(C(=O)c2ccccc2C)C12CCC(CC2)C)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C26H32N2O3/c1-18-13-15-26(16-14-18)28(25(30)22-12-8-7-9-19(22)2)23(17-31-26)24(29)27-20(3)21-10-5-4-6-11-21/h4-12,18,20,23H,13-17H2,1-3H3,(H,27,29)/t18-,20-,23+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=244.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.553 g/mol  logS: -6.50042  SlogP: 4.71532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12875  Sterimol/B1: 2.7284  Sterimol/B2: 3.05921  Sterimol/B3: 5.2183
  Sterimol/B4: 8.05791  Sterimol/L: 16.6613 
 
 Surface and Volume Properties
  Accessible surface: 634.697  Positive charged surface: 432.768  Negative charged surface: 201.93  Volume: 418.75
  Hydrophobic surface: 574.556  Hydrophilic surface: 60.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.