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NCID-ZINC05581992

 MMsINC code: MMs02478069
Type: Neutral
Formula: C26H24N3O+
SMILES:   Oc1cc\2c(-n3[n+](C)c(cc3/C/2=C\c2ccc(N(C)C)cc2)-c2ccccc2)cc1
InChI:   InChI=1/C26H23N3O/c1-27(2)20-11-9-18(10-12-20)15-22-23-16-21(30)13-14-24(23)29-26(22)17-25(28(29)3)19-7-5-4-6-8-19/h4-17H,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=208.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.498 g/mol  logS: -5.90124  SlogP: 4.81919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436663  Sterimol/B1: 2.973  Sterimol/B2: 3.541  Sterimol/B3: 5.74629
  Sterimol/B4: 8.63018  Sterimol/L: 16.4773 
 
 Surface and Volume Properties
  Accessible surface: 668.483  Positive charged surface: 442.785  Negative charged surface: 225.699  Volume: 398.25
  Hydrophobic surface: 590.322  Hydrophilic surface: 78.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.