MMsINC Database Search


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MMsINC code: MMs03007031

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

OCCN(C(=O)c1cc(ccc1)C)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4112 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.4643	SlogP: 2.89612	Reactive groups: 0

Topological Properties
Globularity: 0.113918	Sterimol/B1: 2.49338	Sterimol/B2: 3.5617	Sterimol/B3: 4.16474
Sterimol/B4: 8.45507	Sterimol/L: 13.1363

Surface and Volume Properties
Accessible surface: 512.79	Positive charged surface: 323.407	Negative charged surface: 189.384	Volume: 277.375
Hydrophobic surface: 439.765	Hydrophilic surface: 73.025

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.