MMsINC Database Search


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MMsINC code: MMs02174285

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O1CCc2cc(ccc12)CNC(=O)c1ccccc1C

InChI:

InChI=1/C17H17NO2/c1-12-4-2-3-5-15(12)17(19)18-11-13-6-7-16-14(10-13)8-9-20-16/h2-7,10H,8-9,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2824 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -4.00708	SlogP: 3.12629	Reactive groups: 0

Topological Properties
Globularity: 0.0679068	Sterimol/B1: 2.30944	Sterimol/B2: 3.18305	Sterimol/B3: 4.85569
Sterimol/B4: 6.548	Sterimol/L: 15.937

Surface and Volume Properties
Accessible surface: 517	Positive charged surface: 335.288	Negative charged surface: 181.712	Volume: 270
Hydrophobic surface: 468.234	Hydrophilic surface: 48.766

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.