MMsINC Database Search


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MMsINC code: MMs01391905

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O(Cc1ccccc1)C(=O)N1C(CC=CC1C)CC=C

InChI:

InChI=1/C17H21NO2/c1-3-8-16-12-7-9-14(2)18(16)17(19)20-13-15-10-5-4-6-11-15/h3-7,9-11,14,16H,1,8,12-13H2,2H3/t14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4774 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -3.05723	SlogP: 4.1847	Reactive groups: 0

Topological Properties
Globularity: 0.108595	Sterimol/B1: 2.12874	Sterimol/B2: 2.60544	Sterimol/B3: 5.2207
Sterimol/B4: 6.97819	Sterimol/L: 15.9894

Surface and Volume Properties
Accessible surface: 539.935	Positive charged surface: 345.466	Negative charged surface: 194.47	Volume: 284.75
Hydrophobic surface: 424.949	Hydrophilic surface: 114.986

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.