MMsINC Database Search


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MMsINC code: MMs02011357

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O=C(C(=O)Nc1cc(NC(=O)C)ccc1)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C20H19N3O3/c1-12-18(16-9-4-5-10-17(16)23(12)3)19(25)20(26)22-15-8-6-7-14(11-15)21-13(2)24/h4-11H,1-3H3,(H,21,24)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.409 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.39297	SlogP: 3.62572	Reactive groups: 0

Topological Properties
Globularity: 0.104854	Sterimol/B1: 2.49093	Sterimol/B2: 3.0792	Sterimol/B3: 5.3808
Sterimol/B4: 7.87816	Sterimol/L: 16.0182

Surface and Volume Properties
Accessible surface: 619.907	Positive charged surface: 363.713	Negative charged surface: 252.259	Volume: 333.5
Hydrophobic surface: 498.737	Hydrophilic surface: 121.17

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.