MMsINC Database Search


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MMsINC code: MMs02343081

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

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

InChI:

InChI=1/C17H19NO2/c1-18(2)13-17(20,15-11-7-4-8-12-15)16(19)14-9-5-3-6-10-14/h3-12,20H,13H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.883 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.15304	SlogP: 2.6302	Reactive groups: 0

Topological Properties
Globularity: 0.197295	Sterimol/B1: 2.10171	Sterimol/B2: 2.9675	Sterimol/B3: 4.1545
Sterimol/B4: 8.60028	Sterimol/L: 13.2037

Surface and Volume Properties
Accessible surface: 505.866	Positive charged surface: 324.304	Negative charged surface: 181.562	Volume: 275.75
Hydrophobic surface: 470.873	Hydrophilic surface: 34.993

Pharmacophoric Properties
Hydrogen bond donors: 1	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.