MMsINC Database Search


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MMsINC code: MMs02020826

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)NCc1cc2cc([nH]c2cc1)C

InChI:

InChI=1/C19H20N2O2/c1-13-9-16-10-15(5-8-18(16)21-13)12-20-19(22)11-14-3-6-17(23-2)7-4-14/h3-10,21H,11-12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2457 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.01405	SlogP: 3.61019	Reactive groups: 0

Topological Properties
Globularity: 0.0230113	Sterimol/B1: 2.96651	Sterimol/B2: 3.13941	Sterimol/B3: 3.74412
Sterimol/B4: 5.60498	Sterimol/L: 20.9062

Surface and Volume Properties
Accessible surface: 612.171	Positive charged surface: 404.78	Negative charged surface: 201.827	Volume: 310.625
Hydrophobic surface: 524.012	Hydrophilic surface: 88.159

Pharmacophoric Properties
Hydrogen bond donors: 2	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.