MMsINC Database Search


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MMsINC code: MMs02648582

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C(NC(C)c1ccccc1)\C=C\C

InChI:

InChI=1/C12H15NO/c1-3-7-12(14)13-10(2)11-8-5-4-6-9-11/h3-10H,1-2H3,(H,13,14)/b7-3+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0511 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -2.68485	SlogP: 2.5354	Reactive groups: 0

Topological Properties
Globularity: 0.0821971	Sterimol/B1: 3.02379	Sterimol/B2: 3.14511	Sterimol/B3: 3.87628
Sterimol/B4: 4.9747	Sterimol/L: 14.2778

Surface and Volume Properties
Accessible surface: 436.127	Positive charged surface: 257.686	Negative charged surface: 178.44	Volume: 207.5
Hydrophobic surface: 360.795	Hydrophilic surface: 75.332

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.