MMsINC Database Search


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MMsINC code: MMs02288573

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C(C(=O)c1ccccc1)CN(C)C)c1ccccc1

InChI:

InChI=1/C17H19NO2/c1-18(2)13-16(20-15-11-7-4-8-12-15)17(19)14-9-5-3-6-10-14/h3-12,16H,13H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7568 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.4324	SlogP: 2.8785	Reactive groups: 0

Topological Properties
Globularity: 0.138096	Sterimol/B1: 3.1852	Sterimol/B2: 3.66109	Sterimol/B3: 3.72371
Sterimol/B4: 8.08434	Sterimol/L: 13.9214

Surface and Volume Properties
Accessible surface: 520.825	Positive charged surface: 334.425	Negative charged surface: 186.4	Volume: 280.125
Hydrophobic surface: 490.884	Hydrophilic surface: 29.941

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.