MMsINC Database Search


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MMsINC code: MMs02169844

Type: Neutral
Formula: C₂₀H₂₃NO

SMILES:

O=C(\C(=C/c1ncccc1)\C)c1c(C)c(C)c(C)c(C)c1C

InChI:

InChI=1/C20H23NO/c1-12(11-18-9-7-8-10-21-18)20(22)19-16(5)14(3)13(2)15(4)17(19)6/h7-11H,1-6H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.99 kcal/mol

Physical Properties
Molecular Weight: 293.41 g/mol	logS: -5.24484	SlogP: 4.9099	Reactive groups: 1

Topological Properties
Globularity: 0.108103	Sterimol/B1: 3.46084	Sterimol/B2: 4.58285	Sterimol/B3: 5.05697
Sterimol/B4: 5.27002	Sterimol/L: 15.9554

Surface and Volume Properties
Accessible surface: 546.899	Positive charged surface: 334.314	Negative charged surface: 212.586	Volume: 315.125
Hydrophobic surface: 514.5	Hydrophilic surface: 32.399

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