MMsINC Database Search


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MMsINC code: MMs00060049

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O(CC)c1ccc(cc1)C(=O)N1CCc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.218 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -3.81034	SlogP: 3.28817	Reactive groups: 0

Topological Properties
Globularity: 0.0108737	Sterimol/B1: 2.41992	Sterimol/B2: 2.56376	Sterimol/B3: 3.53761
Sterimol/B4: 5.34629	Sterimol/L: 17.076

Surface and Volume Properties
Accessible surface: 510.921	Positive charged surface: 324.236	Negative charged surface: 186.685	Volume: 267.625
Hydrophobic surface: 450.077	Hydrophilic surface: 60.844

Pharmacophoric Properties
Hydrogen bond donors: 0	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.