MMsINC Database Search


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MMsINC code: MMs00056606

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

Oc1ccccc1C(=O)\C=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C17H17NO2/c1-18(2)14-10-7-13(8-11-14)9-12-17(20)15-5-3-4-6-16(15)19/h3-12,19H,1-2H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.89 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -3.52897	SlogP: 3.3543	Reactive groups: 1

Topological Properties
Globularity: 0.00535245	Sterimol/B1: 2.36095	Sterimol/B2: 2.46	Sterimol/B3: 3.96141
Sterimol/B4: 5.06755	Sterimol/L: 17.2026

Surface and Volume Properties
Accessible surface: 527.199	Positive charged surface: 330.749	Negative charged surface: 196.45	Volume: 273.875
Hydrophobic surface: 455.015	Hydrophilic surface: 72.184

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.