MMsINC Database Search


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MMsINC code: MMs02362182

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C(Nc1ccc(cc1)CC)\C=C\C

InChI:

InChI=1/C12H15NO/c1-3-5-12(14)13-11-8-6-10(4-2)7-9-11/h3,5-9H,4H2,1-2H3,(H,13,14)/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9637 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -3.40274	SlogP: 2.76357	Reactive groups: 0

Topological Properties
Globularity: 0.0340424	Sterimol/B1: 2.27744	Sterimol/B2: 2.51509	Sterimol/B3: 3.77217
Sterimol/B4: 4.89106	Sterimol/L: 15.2577

Surface and Volume Properties
Accessible surface: 437.685	Positive charged surface: 271.959	Negative charged surface: 165.726	Volume: 205.75
Hydrophobic surface: 352.645	Hydrophilic surface: 85.04

Pharmacophoric Properties
Hydrogen bond donors: 1	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.