MMsINC Database Search


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MMsINC code: MMs03321616

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

OCC(NC(=O)Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C17H19NO2/c19-13-16(11-14-7-3-1-4-8-14)18-17(20)12-15-9-5-2-6-10-15/h1-10,16,19H,11-13H2,(H,18,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2575 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.21931	SlogP: 1.94884	Reactive groups: 0

Topological Properties
Globularity: 0.108727	Sterimol/B1: 2.54418	Sterimol/B2: 3.50837	Sterimol/B3: 3.56705
Sterimol/B4: 8.8393	Sterimol/L: 13.8445

Surface and Volume Properties
Accessible surface: 538.244	Positive charged surface: 339.199	Negative charged surface: 199.045	Volume: 277.25
Hydrophobic surface: 467.569	Hydrophilic surface: 70.675

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.