MMsINC Database Search


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MMsINC code: MMs02454059

Type: Neutral
Formula: C₂₀H₂₀NO₂+

SMILES:

O(C)c1ccc(OC)cc1\C=C/c1[n+](cc2c(c1)cccc2)C

InChI:

InChI=1/C20H20NO2/c1-21-14-17-7-5-4-6-15(17)12-18(21)9-8-16-13-19(22-2)10-11-20(16)23-3/h4-14H,1-3H3/q+1/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.433 kcal/mol

Physical Properties
Molecular Weight: 306.385 g/mol	logS: -4.3752	SlogP: 4.2111	Reactive groups: 0

Topological Properties
Globularity: 0.157514	Sterimol/B1: 2.55018	Sterimol/B2: 3.34273	Sterimol/B3: 5.16653
Sterimol/B4: 7.72224	Sterimol/L: 14.9549

Surface and Volume Properties
Accessible surface: 542.503	Positive charged surface: 402.4	Negative charged surface: 135.422	Volume: 310.75
Hydrophobic surface: 505.41	Hydrophilic surface: 37.093

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.