MMsINC Database Search


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MMsINC code: MMs00590332

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

Oc1ccc(cc1)C(=O)Nc1c(cccc1CC)CC

InChI:

InChI=1/C17H19NO2/c1-3-12-6-5-7-13(4-2)16(12)18-17(20)14-8-10-15(19)11-9-14/h5-11,19H,3-4H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2226 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.3443	SlogP: 3.76924	Reactive groups: 0

Topological Properties
Globularity: 0.0979056	Sterimol/B1: 2.39227	Sterimol/B2: 2.51817	Sterimol/B3: 4.35054
Sterimol/B4: 9.12881	Sterimol/L: 14.7954

Surface and Volume Properties
Accessible surface: 519.367	Positive charged surface: 311.899	Negative charged surface: 207.468	Volume: 276.75
Hydrophobic surface: 402.801	Hydrophilic surface: 116.566

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.