MMsINC Database Search


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MMsINC code: MMs03255641

Type: Neutral
Formula: C₁₇H₁₇N₂O₃+

SMILES:

O(C)c1cc2c(cc1OC)cnc(-c1cc[n+](cc1)C)c2O

InChI:

InChI=1/C17H16N2O3/c1-19-6-4-11(5-7-19)16-17(20)13-9-15(22-3)14(21-2)8-12(13)10-18-16/h4-10H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.482 kcal/mol

Physical Properties
Molecular Weight: 297.334 g/mol	logS: -2.75009	SlogP: 2.8083	Reactive groups: 0

Topological Properties
Globularity: 0.0181097	Sterimol/B1: 2.71515	Sterimol/B2: 2.73023	Sterimol/B3: 4.87021
Sterimol/B4: 5.29947	Sterimol/L: 16.8602

Surface and Volume Properties
Accessible surface: 545.525	Positive charged surface: 444.89	Negative charged surface: 84.5096	Volume: 286.375
Hydrophobic surface: 426.581	Hydrophilic surface: 118.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.