MMsINC Database Search


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MMsINC code: MMs03868260

Type: Neutral
Formula: C₁₈H₂₀N₃O₃+

SMILES:

O(C)c1cc(NC(=O)Cn2c3c([n+](c2)C)cccc3)ccc1OC

InChI:

InChI=1/C18H19N3O3/c1-20-12-21(15-7-5-4-6-14(15)20)11-18(22)19-13-8-9-16(23-2)17(10-13)24-3/h4-10,12H,11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.909 kcal/mol

Physical Properties
Molecular Weight: 326.376 g/mol	logS: -3.6654	SlogP: 2.7473	Reactive groups: 0

Topological Properties
Globularity: 0.116814	Sterimol/B1: 3.00922	Sterimol/B2: 3.04016	Sterimol/B3: 5.87704
Sterimol/B4: 6.45874	Sterimol/L: 15.675

Surface and Volume Properties
Accessible surface: 605.299	Positive charged surface: 470.522	Negative charged surface: 134.777	Volume: 317.125
Hydrophobic surface: 495.037	Hydrophilic surface: 110.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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.