MMsINC Database Search


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MMsINC code: MMs01231539

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

O=C(NCc1ccccc1)\C=C\c1ccccc1

InChI:

InChI=1/C16H15NO/c18-16(12-11-14-7-3-1-4-8-14)17-13-15-9-5-2-6-10-15/h1-12H,13H2,(H,17,18)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.72 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -3.80473	SlogP: 3.2826	Reactive groups: 0

Topological Properties
Globularity: 0.0420082	Sterimol/B1: 3.20289	Sterimol/B2: 3.61712	Sterimol/B3: 3.61918
Sterimol/B4: 5.41684	Sterimol/L: 16.6532

Surface and Volume Properties
Accessible surface: 507.316	Positive charged surface: 275.626	Negative charged surface: 231.69	Volume: 249.5
Hydrophobic surface: 451.488	Hydrophilic surface: 55.828

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.