MMsINC Database Search


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MMsINC code: MMs02285345

Type: Ionized
Formula: C₁₉H₂₂NO₂+

SMILES:

O(C)c1cc2c3c(cccc3)c(cc2cc1)C(O)C[NH+](C)C

InChI:

InChI=1/C19H21NO2/c1-20(2)12-19(21)18-10-13-8-9-14(22-3)11-17(13)15-6-4-5-7-16(15)18/h4-11,19,21H,12H2,1-3H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7885 kcal/mol

Physical Properties
Molecular Weight: 296.39 g/mol	logS: -4.83554	SlogP: 2.275	Reactive groups: 0

Topological Properties
Globularity: 0.0482881	Sterimol/B1: 2.23804	Sterimol/B2: 2.42473	Sterimol/B3: 4.97372
Sterimol/B4: 8.68204	Sterimol/L: 16.6445

Surface and Volume Properties
Accessible surface: 562.167	Positive charged surface: 404.424	Negative charged surface: 136.507	Volume: 308
Hydrophobic surface: 468.664	Hydrophilic surface: 93.503

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02285344
NCID-ZINC01644102