MMsINC Database Search


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MMsINC code: MMs01058746

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O(C)c1cc2c3N(C)C(=O)N(c4ccccc4C)C(=O)c3n(c2cc1)C

InChI:

InChI=1/C20H19N3O3/c1-12-7-5-6-8-15(12)23-19(24)18-17(22(3)20(23)25)14-11-13(26-4)9-10-16(14)21(18)2/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2226 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.09746	SlogP: 4.07112	Reactive groups: 0

Topological Properties
Globularity: 0.0716802	Sterimol/B1: 2.22538	Sterimol/B2: 4.89714	Sterimol/B3: 5.38112
Sterimol/B4: 6.2335	Sterimol/L: 17.8776

Surface and Volume Properties
Accessible surface: 579.259	Positive charged surface: 387.116	Negative charged surface: 186.389	Volume: 329.25
Hydrophobic surface: 520.809	Hydrophilic surface: 58.45

Pharmacophoric Properties
Hydrogen bond donors: 0	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.