MMsINC Database Search


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MMsINC code: MMs03231816

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C(NC(CC=C)c1ccccc1)C

InChI:

InChI=1/C12H15NO/c1-3-7-12(13-10(2)14)11-8-5-4-6-9-11/h3-6,8-9,12H,1,7H2,2H3,(H,13,14)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0099 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -2.22997	SlogP: 2.5354	Reactive groups: 0

Topological Properties
Globularity: 0.131452	Sterimol/B1: 2.30115	Sterimol/B2: 2.93534	Sterimol/B3: 3.59209
Sterimol/B4: 7.63697	Sterimol/L: 11.8413

Surface and Volume Properties
Accessible surface: 423.291	Positive charged surface: 247.365	Negative charged surface: 175.926	Volume: 205.875
Hydrophobic surface: 345.05	Hydrophilic surface: 78.241

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.