MMsINC Database Search


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MMsINC code: MMs02353574

Type: Neutral
Formula: C₂₁H₂₂NO₃+

SMILES:

O(C)c1cc(OC)c(OC)cc1\C=C\c1c2c([n+](cc1)C)cccc2

InChI:

InChI=1/C21H22NO3/c1-22-12-11-15(17-7-5-6-8-18(17)22)9-10-16-13-20(24-3)21(25-4)14-19(16)23-2/h5-14H,1-4H3/q+1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.068 kcal/mol

Physical Properties
Molecular Weight: 336.411 g/mol	logS: -4.55491	SlogP: 4.2197	Reactive groups: 0

Topological Properties
Globularity: 0.00744655	Sterimol/B1: 2.38461	Sterimol/B2: 2.51319	Sterimol/B3: 3.95793
Sterimol/B4: 8.23108	Sterimol/L: 17.2998

Surface and Volume Properties
Accessible surface: 615.044	Positive charged surface: 465.138	Negative charged surface: 144.314	Volume: 339.125
Hydrophobic surface: 548.015	Hydrophilic surface: 67.029

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.