MMsINC Database Search


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MMsINC code: MMs02662719

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(CC(=O)NCCc1ccccc1)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7644 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.59767	SlogP: 2.73269	Reactive groups: 0

Topological Properties
Globularity: 0.0340319	Sterimol/B1: 2.02	Sterimol/B2: 3.61609	Sterimol/B3: 3.6198
Sterimol/B4: 6.72873	Sterimol/L: 18.6253

Surface and Volume Properties
Accessible surface: 557.52	Positive charged surface: 343.379	Negative charged surface: 214.141	Volume: 279.75
Hydrophobic surface: 504.339	Hydrophilic surface: 53.181

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.