MMsINC Database Search


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MMsINC code: MMs00106764

Type: Neutral
Formula: C₁₈H₂₁N₂O₃+

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1[n+](c2c(n1C)cccc2)C

InChI:

InChI=1/C18H21N2O3/c1-19-13-8-6-7-9-14(13)20(2)18(19)12-10-15(21-3)17(23-5)16(11-12)22-4/h6-11H,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.897 kcal/mol

Physical Properties
Molecular Weight: 313.377 g/mol	logS: -4.40501	SlogP: 3.414	Reactive groups: 0

Topological Properties
Globularity: 0.0811234	Sterimol/B1: 2.22578	Sterimol/B2: 3.47312	Sterimol/B3: 4.63814
Sterimol/B4: 8.09216	Sterimol/L: 15.8387

Surface and Volume Properties
Accessible surface: 555.05	Positive charged surface: 455.176	Negative charged surface: 99.8746	Volume: 312.25
Hydrophobic surface: 479.268	Hydrophilic surface: 75.782

Pharmacophoric Properties
Hydrogen bond donors: 0	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.