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COMGENEX-ZINC00735240

 MMsINC code: MMs01125717
Type: Neutral
Formula: C26H35N3O2
SMILES:   O=C(NC(CC)C)c1cc(NC(=O)CC(C)(C)C)ccc1N1CCc2c(C1)cccc2
InChI:   InChI=1/C26H35N3O2/c1-6-18(2)27-25(31)22-15-21(28-24(30)16-26(3,4)5)11-12-23(22)29-14-13-19-9-7-8-10-20(19)17-29/h7-12,15,18H,6,13-14,16-17H2,1-5H3,(H,27,31)(H,28,30)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.585 g/mol  logS: -6.22326  SlogP: 5.41867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082925  Sterimol/B1: 2.43304  Sterimol/B2: 2.68979  Sterimol/B3: 5.59379
  Sterimol/B4: 10.6379  Sterimol/L: 19.2252 
 
 Surface and Volume Properties
  Accessible surface: 757.755  Positive charged surface: 526.172  Negative charged surface: 231.583  Volume: 441.125
  Hydrophobic surface: 613.494  Hydrophilic surface: 144.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.