MMsINC Database Search


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MMsINC code: MMs03370343

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

OCCN(C(=O)c1ccc(cc1)C)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.603 kcal/mol

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

Topological Properties
Globularity: 0.108518	Sterimol/B1: 3.20148	Sterimol/B2: 3.59839	Sterimol/B3: 4.79317
Sterimol/B4: 6.97377	Sterimol/L: 14.2697

Surface and Volume Properties
Accessible surface: 513.079	Positive charged surface: 322.911	Negative charged surface: 190.168	Volume: 277.75
Hydrophobic surface: 440.736	Hydrophilic surface: 72.343

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.