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COMGENEX-ZINC06722428

 MMsINC code: MMs01193077
Type: Neutral
Formula: C25H35N3O2
SMILES:   O=C(N(Cc1cc(NC(=O)CC)ccc1N(C)C)C(C(C)C)C)c1cc(ccc1)C
InChI:   InChI=1/C25H35N3O2/c1-8-24(29)26-22-12-13-23(27(6)7)21(15-22)16-28(19(5)17(2)3)25(30)20-11-9-10-18(4)14-20/h9-15,17,19H,8,16H2,1-7H3,(H,26,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=530.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.574 g/mol  logS: -5.06343  SlogP: 5.36282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166924  Sterimol/B1: 2.51039  Sterimol/B2: 4.26196  Sterimol/B3: 6.68851
  Sterimol/B4: 7.66095  Sterimol/L: 18.0023 
 
 Surface and Volume Properties
  Accessible surface: 684.369  Positive charged surface: 488.712  Negative charged surface: 195.657  Volume: 421.5
  Hydrophobic surface: 552.043  Hydrophilic surface: 132.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.