MMsINC Database Search


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MMsINC code: MMs02313245

Type: Neutral
Formula: C₂₀H₁₈NO₂+

SMILES:

O(C)c1cc2c(cc1OC)cc1[n+](ccc3c1cccc3)c2C

InChI:

InChI=1/C20H18NO2/c1-13-17-12-20(23-3)19(22-2)11-15(17)10-18-16-7-5-4-6-14(16)8-9-21(13)18/h4-12H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.621 kcal/mol

Physical Properties
Molecular Weight: 304.369 g/mol	logS: -5.59997	SlogP: 4.05732	Reactive groups: 0

Topological Properties
Globularity: 0.00920096	Sterimol/B1: 2.02111	Sterimol/B2: 2.38524	Sterimol/B3: 2.50679
Sterimol/B4: 8.78561	Sterimol/L: 15.7912

Surface and Volume Properties
Accessible surface: 535.12	Positive charged surface: 361.588	Negative charged surface: 152.389	Volume: 300
Hydrophobic surface: 492.945	Hydrophilic surface: 42.175

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: 1

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Ions/Tautomers related molecules: no related molecules available.