MMsINC Database Search


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MMsINC code: MMs00829075

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O(C)c1ccccc1Nc1ncccc1C(=O)NCc1ccccc1

InChI:

InChI=1/C20H19N3O2/c1-25-18-12-6-5-11-17(18)23-19-16(10-7-13-21-19)20(24)22-14-15-8-3-2-4-9-15/h2-13H,14H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.793 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.02273	SlogP: 4.0302	Reactive groups: 0

Topological Properties
Globularity: 0.0361353	Sterimol/B1: 2.34576	Sterimol/B2: 3.19383	Sterimol/B3: 4.10009
Sterimol/B4: 9.52452	Sterimol/L: 18.3878

Surface and Volume Properties
Accessible surface: 610.765	Positive charged surface: 403.229	Negative charged surface: 207.536	Volume: 327.875
Hydrophobic surface: 555.443	Hydrophilic surface: 55.322

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.