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COMGENEX-ZINC04560246

 MMsINC code: MMs01146070
Type: Ionized
Formula: C18H28N3O3+
SMILES:   o1cc(cc1)C(=O)N(CCC(=O)NCC[NH+]1CCCCC1)C1CC1
InChI:   InChI=1/C18H27N3O3/c22-17(19-8-12-20-9-2-1-3-10-20)6-11-21(16-4-5-16)18(23)15-7-13-24-14-15/h7,13-14,16H,1-6,8-12H2,(H,19,22)/p+1

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Potential Energy
Epot(MMFF94)=30.3943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.44 g/mol  logS: -2.25819  SlogP: 0.4593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529881  Sterimol/B1: 2.76211  Sterimol/B2: 3.26014  Sterimol/B3: 4.015
  Sterimol/B4: 8.3621  Sterimol/L: 17.7564 
 
 Surface and Volume Properties
  Accessible surface: 628.001  Positive charged surface: 448.819  Negative charged surface: 179.182  Volume: 343.875
  Hydrophobic surface: 486.288  Hydrophilic surface: 141.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01146069
COMGENEX-ZINC04560246