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COMGENEX-ZINC06688865

 MMsINC code: MMs01183903
Type: Neutral
Formula: C20H26N3O3+
SMILES:   O1CCOC1CN(C(=O)C1CCc2c(C1)cccc2)Cc1[nH+]ccn1C
InChI:   InChI=1/C20H25N3O3/c1-22-9-8-21-18(22)13-23(14-19-25-10-11-26-19)20(24)17-7-6-15-4-2-3-5-16(15)12-17/h2-5,8-9,17,19H,6-7,10-14H2,1H3/p+1/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=74.1782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -2.33047  SlogP: 1.97134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31242  Sterimol/B1: 2.03364  Sterimol/B2: 3.85812  Sterimol/B3: 7.15608
  Sterimol/B4: 8.74638  Sterimol/L: 13.8094 
 
 Surface and Volume Properties
  Accessible surface: 604.876  Positive charged surface: 479.465  Negative charged surface: 125.411  Volume: 355.5
  Hydrophobic surface: 478.653  Hydrophilic surface: 126.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01183904
COMGENEX-ZINC06688865