MMsINC Database Search


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MMsINC code: MMs02250242

Type: Neutral
Formula: C₂₀H₁₈NO₃+

SMILES:

O(C)c1cc2c(cc1OC)cc[n+]1c2cc2c(cc(OC)cc2)c1

InChI:

InChI=1/C20H18NO3/c1-22-16-5-4-13-9-18-17-11-20(24-3)19(23-2)10-14(17)6-7-21(18)12-15(13)8-16/h4-12H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.998 kcal/mol

Physical Properties
Molecular Weight: 320.368 g/mol	logS: -5.33696	SlogP: 3.7575	Reactive groups: 0

Topological Properties
Globularity: 0.00645549	Sterimol/B1: 2.37427	Sterimol/B2: 2.37742	Sterimol/B3: 5.62055
Sterimol/B4: 5.77436	Sterimol/L: 18.6154

Surface and Volume Properties
Accessible surface: 571.671	Positive charged surface: 423.068	Negative charged surface: 125.27	Volume: 309.875
Hydrophobic surface: 505.09	Hydrophilic surface: 66.581

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.