MMsINC Database Search


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MMsINC code: MMs01233652

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O=C(NCc1ccccc1)\C=C\c1ccc(cc1)C

InChI:

InChI=1/C17H17NO/c1-14-7-9-15(10-8-14)11-12-17(19)18-13-16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,18,19)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5795 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -4.27865	SlogP: 3.59102	Reactive groups: 0

Topological Properties
Globularity: 0.0349715	Sterimol/B1: 2.56498	Sterimol/B2: 3.61661	Sterimol/B3: 3.61925
Sterimol/B4: 5.72084	Sterimol/L: 17.6178

Surface and Volume Properties
Accessible surface: 537.386	Positive charged surface: 299.067	Negative charged surface: 238.319	Volume: 267.375
Hydrophobic surface: 482.432	Hydrophilic surface: 54.954

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.