MMsINC Database Search


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MMsINC code: MMs02305359

Type: Neutral
Formula: C₂₁H₂₀NO₃+

SMILES:

O(C)c1cc2c(cc1OC)cc[n+]1c2cc2c(ccc(OC)c2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.932 kcal/mol

Physical Properties
Molecular Weight: 334.395 g/mol	logS: -5.65035	SlogP: 4.06592	Reactive groups: 0

Topological Properties
Globularity: 0.00861571	Sterimol/B1: 2.06461	Sterimol/B2: 2.38358	Sterimol/B3: 2.50681
Sterimol/B4: 9.62393	Sterimol/L: 17.8993

Surface and Volume Properties
Accessible surface: 580.783	Positive charged surface: 422.578	Negative charged surface: 137.063	Volume: 327.125
Hydrophobic surface: 528.581	Hydrophilic surface: 52.202

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.