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NCID-ZINC05202594

 MMsINC code: MMs02448136
Type: Neutral
Formula: C26H41N3O
SMILES:   O=C(NCC(C(CC)C)(CCN(C)C)c1c2c(ccc1)cccc2)CN(CC)CC
InChI:   InChI=1/C26H41N3O/c1-7-21(4)26(17-18-28(5)6,20-27-25(30)19-29(8-2)9-3)24-16-12-14-22-13-10-11-15-23(22)24/h10-16,21H,7-9,17-20H2,1-6H3,(H,27,30)/t21-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=245.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.634 g/mol  logS: -5.74432  SlogP: 4.5334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273991  Sterimol/B1: 2.49229  Sterimol/B2: 6.09462  Sterimol/B3: 7.30047
  Sterimol/B4: 7.87944  Sterimol/L: 15.4664 
 
 Surface and Volume Properties
  Accessible surface: 723.707  Positive charged surface: 525.515  Negative charged surface: 191.229  Volume: 449
  Hydrophobic surface: 618.196  Hydrophilic surface: 105.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02448137
NCID-ZINC05202594