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COMGENEX-ZINC04708841

 MMsINC code: MMs01153573
Type: Ionized
Formula: C26H32N3O2+
SMILES:   O(C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NCCC[NH+]1CCCCC1C
InChI:   InChI=1/C26H31N3O2/c1-19-9-5-6-15-29(19)16-8-14-27-26(30)23-18-25(20-10-7-11-21(17-20)31-2)28-24-13-4-3-12-22(23)24/h3-4,7,10-13,17-19H,5-6,8-9,14-16H2,1-2H3,(H,27,30)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.561 g/mol  logS: -5.72174  SlogP: 3.4876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050147  Sterimol/B1: 2.26157  Sterimol/B2: 5.64421  Sterimol/B3: 6.4087
  Sterimol/B4: 7.35614  Sterimol/L: 19.3195 
 
 Surface and Volume Properties
  Accessible surface: 765.051  Positive charged surface: 543.469  Negative charged surface: 212.402  Volume: 431.625
  Hydrophobic surface: 666.218  Hydrophilic surface: 98.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01153572
COMGENEX-ZINC04708841