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COMGENEX-ZINC06712777

 MMsINC code: MMs01192086
Type: Neutral
Formula: C26H37N3O2
SMILES:   O=C(N(Cc1cc(NC(=O)CC(C)C)ccc1N(C)C)C(CC)C)c1cc(ccc1)C
InChI:   InChI=1/C26H37N3O2/c1-8-20(5)29(26(31)21-11-9-10-19(4)15-21)17-22-16-23(12-13-24(22)28(6)7)27-25(30)14-18(2)3/h9-13,15-16,18,20H,8,14,17H2,1-7H3,(H,27,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=410.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.601 g/mol  logS: -5.8921  SlogP: 5.75292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190109  Sterimol/B1: 3.06047  Sterimol/B2: 4.28984  Sterimol/B3: 6.43771
  Sterimol/B4: 8.12926  Sterimol/L: 17.5879 
 
 Surface and Volume Properties
  Accessible surface: 691.491  Positive charged surface: 499.246  Negative charged surface: 192.245  Volume: 439.5
  Hydrophobic surface: 565.754  Hydrophilic surface: 125.737
 
 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.