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COMGENEX-ZINC04569022

 MMsINC code: MMs01146964
Type: Neutral
Formula: C26H37N5O
SMILES:   O=C(NC(CCCN(CC)CC)C)c1n(nc(c1)-c1n(ccc1)C)-c1cc(ccc1C)C
InChI:   InChI=1/C26H37N5O/c1-7-30(8-2)16-9-11-21(5)27-26(32)25-18-22(23-12-10-15-29(23)6)28-31(25)24-17-19(3)13-14-20(24)4/h10,12-15,17-18,21H,7-9,11,16H2,1-6H3,(H,27,32)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.616 g/mol  logS: -4.4565  SlogP: 5.09414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22818  Sterimol/B1: 3.01885  Sterimol/B2: 5.61225  Sterimol/B3: 7.32158
  Sterimol/B4: 7.47756  Sterimol/L: 17.5641 
 
 Surface and Volume Properties
  Accessible surface: 743.6  Positive charged surface: 500.98  Negative charged surface: 242.62  Volume: 463
  Hydrophobic surface: 618.657  Hydrophilic surface: 124.943
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01146965
COMGENEX-ZINC04569022