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MMsINC code: MMs00352519

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

O(C(=O)c1cc(ccc1)C)C1CCN(CC1)C

InChI:

InChI=1/C14H19NO2/c1-11-4-3-5-12(10-11)14(16)17-13-6-8-15(2)9-7-13/h3-5,10,13H,6-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8281 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -2.6908	SlogP: 2.24602	Reactive groups: 0

Topological Properties
Globularity: 0.0455355	Sterimol/B1: 2.19189	Sterimol/B2: 2.87718	Sterimol/B3: 3.57694
Sterimol/B4: 5.61709	Sterimol/L: 15.9333

Surface and Volume Properties
Accessible surface: 486.85	Positive charged surface: 356.686	Negative charged surface: 130.164	Volume: 245
Hydrophobic surface: 454.623	Hydrophilic surface: 32.227

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

MMs00352520
ASINEX-ZINC04560805