MMsINC Database Search


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MMsINC code: MMs00090661

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O(c1ccc(Nc2nc(cc(C)c2C(=O)N)C)cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.561 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.88046	SlogP: 4.33324	Reactive groups: 0

Topological Properties
Globularity: 0.0538564	Sterimol/B1: 3.00383	Sterimol/B2: 4.47922	Sterimol/B3: 4.88559
Sterimol/B4: 5.74714	Sterimol/L: 17.8901

Surface and Volume Properties
Accessible surface: 614.22	Positive charged surface: 363.333	Negative charged surface: 250.888	Volume: 326.125
Hydrophobic surface: 504.532	Hydrophilic surface: 109.688

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