MMsINC Database Search


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MMsINC code: MMs02412544

Type: Neutral
Formula: C₂₀H₂₀NO₂+

SMILES:

O(C)c1cc(ccc1OC)\C=C/c1c2c([n+](cc1)C)cccc2

InChI:

InChI=1/C20H20NO2/c1-21-13-12-16(17-6-4-5-7-18(17)21)10-8-15-9-11-19(22-2)20(14-15)23-3/h4-14H,1-3H3/q+1/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.792 kcal/mol

Physical Properties
Molecular Weight: 306.385 g/mol	logS: -4.81798	SlogP: 4.2111	Reactive groups: 0

Topological Properties
Globularity: 0.119247	Sterimol/B1: 2.42084	Sterimol/B2: 3.27398	Sterimol/B3: 5.42986
Sterimol/B4: 7.40821	Sterimol/L: 15.5054

Surface and Volume Properties
Accessible surface: 552.151	Positive charged surface: 409.171	Negative charged surface: 139.168	Volume: 311.625
Hydrophobic surface: 499.019	Hydrophilic surface: 53.132

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.