MMsINC Database Search


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MMsINC code: MMs02275064

Type: Neutral
Formula: C₂₀H₂₂NO₃+

SMILES:

O(C)c1cc2c(cc1OC)cc[n+](C)c2Cc1ccc(OC)cc1

InChI:

InChI=1/C20H22NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-10,12-13H,11H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.04 kcal/mol

Physical Properties
Molecular Weight: 324.4 g/mol	logS: -3.98123	SlogP: 3.64007	Reactive groups: 0

Topological Properties
Globularity: 0.15056	Sterimol/B1: 2.56473	Sterimol/B2: 2.93332	Sterimol/B3: 5.07054
Sterimol/B4: 8.94716	Sterimol/L: 16.0519

Surface and Volume Properties
Accessible surface: 568.905	Positive charged surface: 448.196	Negative charged surface: 110.548	Volume: 324.5
Hydrophobic surface: 500.9	Hydrophilic surface: 68.005

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.