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COMGENEX-ZINC06722027

 MMsINC code: MMs01192690
Type: Neutral
Formula: C24H33N3O3
SMILES:   O(CC(=O)Nc1cc(CN(C(=O)c2cc(ccc2)C)C(CC)C)c(N(C)C)cc1)C
InChI:   InChI=1/C24H33N3O3/c1-7-18(3)27(24(29)19-10-8-9-17(2)13-19)15-20-14-21(25-23(28)16-30-6)11-12-22(20)26(4)5/h8-14,18H,7,15-16H2,1-6H3,(H,25,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=423.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.546 g/mol  logS: -4.79517  SlogP: 4.35322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211438  Sterimol/B1: 3.12271  Sterimol/B2: 4.2366  Sterimol/B3: 6.06121
  Sterimol/B4: 8.07045  Sterimol/L: 17.7451 
 
 Surface and Volume Properties
  Accessible surface: 665.285  Positive charged surface: 499.798  Negative charged surface: 165.487  Volume: 414.25
  Hydrophobic surface: 559.858  Hydrophilic surface: 105.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.