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COMGENEX-ZINC04720181

 MMsINC code: MMs01155371
Type: Ionized
Formula: C20H26N3O3+
SMILES:   O(C)c1ccc(cc1)CC=1NC(=O)C2=C(N=1)CC[NH+](C2)CC(O)(C=C)C
InChI:   InChI=1/C20H25N3O3/c1-4-20(2,25)13-23-10-9-17-16(12-23)19(24)22-18(21-17)11-14-5-7-15(26-3)8-6-14/h4-8,25H,1,9-13H2,2-3H3,(H,21,22,24)/p+1/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=49.5106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -3.3799  SlogP: 0.24567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887742  Sterimol/B1: 2.83192  Sterimol/B2: 4.18241  Sterimol/B3: 5.81359
  Sterimol/B4: 6.20014  Sterimol/L: 17.7156 
 
 Surface and Volume Properties
  Accessible surface: 652.955  Positive charged surface: 467.597  Negative charged surface: 185.358  Volume: 359.625
  Hydrophobic surface: 477.52  Hydrophilic surface: 175.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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MMs01155370
COMGENEX-ZINC04720181