MMsINC Database Search


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MMsINC code: MMs02330331

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

O=C1N(c2c(ccc(c2)C)C(=C1)C)C

InChI:

InChI=1/C12H13NO/c1-8-4-5-10-9(2)7-12(14)13(3)11(10)6-8/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9959 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -2.91352	SlogP: 2.37472	Reactive groups: 0

Topological Properties
Globularity: 0.0306364	Sterimol/B1: 2.5122	Sterimol/B2: 2.51421	Sterimol/B3: 3.71672
Sterimol/B4: 5.90104	Sterimol/L: 10.9255

Surface and Volume Properties
Accessible surface: 390.13	Positive charged surface: 249.687	Negative charged surface: 140.443	Volume: 195.125
Hydrophobic surface: 348.8	Hydrophilic surface: 41.33

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.