MMsINC Database Search


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MMsINC code: MMs02212913

Type: Neutral
Formula: C₂₁H₂₀NO₃+

SMILES:

O(C)c1cc2c(cc1OC)ccc1c3c(cc(OC)cc3)c[n+](c12)C

InChI:

InChI=1/C21H20NO3/c1-22-12-14-9-15(23-2)6-8-16(14)17-7-5-13-10-19(24-3)20(25-4)11-18(13)21(17)22/h5-12H,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.645 kcal/mol

Physical Properties
Molecular Weight: 334.395 g/mol	logS: -5.74994	SlogP: 4.3557	Reactive groups: 0

Topological Properties
Globularity: 0.0351332	Sterimol/B1: 2.1787	Sterimol/B2: 2.46432	Sterimol/B3: 4.68653
Sterimol/B4: 7.43425	Sterimol/L: 18.0865

Surface and Volume Properties
Accessible surface: 576.596	Positive charged surface: 438.041	Negative charged surface: 115.706	Volume: 328.375
Hydrophobic surface: 511.738	Hydrophilic surface: 64.858

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.