MMsINC Database Search


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MMsINC code: MMs03866723

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

OC(C(NC(=O)c1ccccc1C)C)c1ccccc1

InChI:

InChI=1/C17H19NO2/c1-12-8-6-7-11-15(12)17(20)18-13(2)16(19)14-9-4-3-5-10-14/h3-11,13,16,19H,1-2H3,(H,18,20)/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0867 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.8975	SlogP: 2.94242	Reactive groups: 0

Topological Properties
Globularity: 0.0814258	Sterimol/B1: 1.969	Sterimol/B2: 3.63219	Sterimol/B3: 4.06072
Sterimol/B4: 6.74504	Sterimol/L: 16.3077

Surface and Volume Properties
Accessible surface: 512.146	Positive charged surface: 294.368	Negative charged surface: 217.778	Volume: 275.25
Hydrophobic surface: 438.967	Hydrophilic surface: 73.179

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.