MMsINC Database Search


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MMsINC code: MMs00803481

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

Oc1cc2c(cc1C(=O)N1CCCCC1C)cccc2

InChI:

InChI=1/C17H19NO2/c1-12-6-4-5-9-18(12)17(20)15-10-13-7-2-3-8-14(13)11-16(15)19/h2-3,7-8,10-12,19H,4-6,9H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.979 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.02231	SlogP: 3.56	Reactive groups: 0

Topological Properties
Globularity: 0.0534669	Sterimol/B1: 2.41675	Sterimol/B2: 3.4121	Sterimol/B3: 4.2262
Sterimol/B4: 6.20776	Sterimol/L: 14.0819

Surface and Volume Properties
Accessible surface: 480.26	Positive charged surface: 318.237	Negative charged surface: 152.375	Volume: 267
Hydrophobic surface: 404.672	Hydrophilic surface: 75.588

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

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.