MMsINC Database Search


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MMsINC code: MMs02343607

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

O=C(N(C)c1ccccc1)\C=C\c1ccccc1

InChI:

InChI=1/C16H15NO/c1-17(15-10-6-3-7-11-15)16(18)13-12-14-8-4-2-5-9-14/h2-13H,1H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8126 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -3.7547	SlogP: 3.3628	Reactive groups: 0

Topological Properties
Globularity: 0.0374509	Sterimol/B1: 2.078	Sterimol/B2: 2.65189	Sterimol/B3: 3.93449
Sterimol/B4: 5.84415	Sterimol/L: 16.4611

Surface and Volume Properties
Accessible surface: 483.496	Positive charged surface: 276.65	Negative charged surface: 206.846	Volume: 250.625
Hydrophobic surface: 455.001	Hydrophilic surface: 28.495

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.