MMsINC Database Search


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MMsINC code: MMs02423643

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

O=C(\C=C/c1c2c(n(C)c1C)cccc2)C

InChI:

InChI=1/C14H15NO/c1-10(16)8-9-12-11(2)15(3)14-7-5-4-6-13(12)14/h4-9H,1-3H3/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8864 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -2.70027	SlogP: 3.44812	Reactive groups: 1

Topological Properties
Globularity: 0.155295	Sterimol/B1: 1.969	Sterimol/B2: 3.39594	Sterimol/B3: 3.96837
Sterimol/B4: 8.53201	Sterimol/L: 11.5411

Surface and Volume Properties
Accessible surface: 432.989	Positive charged surface: 276.529	Negative charged surface: 153.583	Volume: 225.75
Hydrophobic surface: 412.424	Hydrophilic surface: 20.565

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.