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COMGENEX-ZINC06690246

 MMsINC code: MMs01185529
Type: Neutral
Formula: C18H27N4O3+
SMILES:   O=C([O-])c1cc2[nH+]c(n(c2cc1)C(CC)C)CCNC(=O)C[NH+](C)C
InChI:   InChI=1/C18H26N4O3/c1-5-12(2)22-15-7-6-13(18(24)25)10-14(15)20-16(22)8-9-19-17(23)11-21(3)4/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,19,23)(H,24,25)/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.439 g/mol  logS: -2.67316  SlogP: -1.31143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621401  Sterimol/B1: 2.23123  Sterimol/B2: 2.54025  Sterimol/B3: 4.96408
  Sterimol/B4: 9.86145  Sterimol/L: 18.8094 
 
 Surface and Volume Properties
  Accessible surface: 646.13  Positive charged surface: 460.572  Negative charged surface: 185.558  Volume: 351.875
  Hydrophobic surface: 379.893  Hydrophilic surface: 266.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs01185531
COMGENEX-ZINC06690246


MMs01185530
COMGENEX-ZINC06690246