MMsINC Database Search


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MMsINC code: MMs03962055

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O=C1N(CC(=O)N(C)C)C(c2c1cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H19N3O2/c1-22(2)18(24)12-23-19(14-8-3-4-9-15(14)20(23)25)16-11-21-17-10-6-5-7-13(16)17/h3-11,19,21H,12H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5332 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -3.6718	SlogP: 2.8968	Reactive groups: 0

Topological Properties
Globularity: 0.186148	Sterimol/B1: 2.49986	Sterimol/B2: 5.22934	Sterimol/B3: 5.85179
Sterimol/B4: 7.42588	Sterimol/L: 13.5511

Surface and Volume Properties
Accessible surface: 587.159	Positive charged surface: 374.298	Negative charged surface: 209.05	Volume: 324.125
Hydrophobic surface: 485.544	Hydrophilic surface: 101.615

Pharmacophoric Properties
Hydrogen bond donors: 1	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.