MMsINC Database Search


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MMsINC code: MMs00447186

Type: Ionized
Formula: C₂₀H₁₉N₂O₂+

SMILES:

O=C1N(C(=O)C2C1C1[NH+](C2c2c1cccc2)C)c1ccc(cc1)C

InChI:

InChI=1/C20H18N2O2/c1-11-7-9-12(10-8-11)22-19(23)15-16(20(22)24)18-14-6-4-3-5-13(14)17(15)21(18)2/h3-10,15-18H,1-2H3/p+1/t15-,16+,17+,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7745 kcal/mol

Physical Properties
Molecular Weight: 319.384 g/mol	logS: -3.91665	SlogP: 1.61592	Reactive groups: 0

Topological Properties
Globularity: 0.0786067	Sterimol/B1: 2.92843	Sterimol/B2: 4.04845	Sterimol/B3: 4.06134
Sterimol/B4: 4.79107	Sterimol/L: 16.8855

Surface and Volume Properties
Accessible surface: 550.073	Positive charged surface: 347.149	Negative charged surface: 202.924	Volume: 309.75
Hydrophobic surface: 459.172	Hydrophilic surface: 90.901

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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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Parent related molecule:

MMs00447185
AURORAFEINCHEMIE-ZINC00502338