MMsINC Database Search


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MMsINC code: MMs02962583

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

Oc1ccccc1NC(CC(=O)c1ccc(cc1)C)=C

InChI:

InChI=1/C17H17NO2/c1-12-7-9-14(10-8-12)17(20)11-13(2)18-15-5-3-4-6-16(15)19/h3-10,18-19H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1939 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -3.83626	SlogP: 3.89922	Reactive groups: 1

Topological Properties
Globularity: 0.108311	Sterimol/B1: 3.63973	Sterimol/B2: 3.72589	Sterimol/B3: 4.06566
Sterimol/B4: 6.07951	Sterimol/L: 14.9008

Surface and Volume Properties
Accessible surface: 528.289	Positive charged surface: 306.966	Negative charged surface: 221.323	Volume: 272.875
Hydrophobic surface: 411.774	Hydrophilic surface: 116.515

Pharmacophoric Properties
Hydrogen bond donors: 2	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.