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NCID-ZINC01714885

 MMsINC code: MMs02340926
Type: Neutral
Formula: C28H29N2O2+
SMILES:   O=C1C(=CC2=[N+](c3c(cccc3)C2(C)C)C)C(=O)C1\C=C/1\N(c2c(cccc2
)C\1(C)C)C
InChI:   InChI=1/C28H29N2O2/c1-27(2)19-11-7-9-13-21(19)29(5)23(27)15-17-25(31)18(26(17)32)16-24-28(3,4)20-12-8-10-14-22(20)30(24)6/h7-17H,1-6H3/q+1/b18-16-,23-15+/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=216.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.552 g/mol  logS: -6.26151  SlogP: 4.6985  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117962  Sterimol/B1: 2.73053  Sterimol/B2: 3.62586  Sterimol/B3: 5.88231
  Sterimol/B4: 6.42325  Sterimol/L: 19.0972 
 
 Surface and Volume Properties
  Accessible surface: 682.688  Positive charged surface: 437.164  Negative charged surface: 243.225  Volume: 428.25
  Hydrophobic surface: 561.437  Hydrophilic surface: 121.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.