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NCID-ZINC01692760

 MMsINC code: MMs02324353
Type: Ionized
Formula: C24H24NO+
SMILES:   OCC(C(c1c2c(ccc1)cccc2)c1c2c(ccc1)cccc2)C[NH3+]
InChI:   InChI=1/C24H23NO/c25-15-19(16-26)24(22-13-5-9-17-7-1-3-11-20(17)22)23-14-6-10-18-8-2-4-12-21(18)23/h1-14,19,24,26H,15-16,25H2/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.462 g/mol  logS: -6.35889  SlogP: 3.9753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315085  Sterimol/B1: 2.36747  Sterimol/B2: 3.5001  Sterimol/B3: 6.02795
  Sterimol/B4: 8.16391  Sterimol/L: 12.941 
 
 Surface and Volume Properties
  Accessible surface: 579.803  Positive charged surface: 361.224  Negative charged surface: 208.718  Volume: 361.125
  Hydrophobic surface: 494.779  Hydrophilic surface: 85.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02324352
NCID-ZINC01692760