MMsINC Database Search


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MMsINC code: MMs02276915

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

o1cc(nc1-c1ccccc1)C=1C(=O)N(N(C)C=1C)c1ccccc1

InChI:

InChI=1/C20H17N3O2/c1-14-18(17-13-25-19(21-17)15-9-5-3-6-10-15)20(24)23(22(14)2)16-11-7-4-8-12-16/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.594 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -5.41202	SlogP: 3.9662	Reactive groups: 0

Topological Properties
Globularity: 0.0174242	Sterimol/B1: 2.49392	Sterimol/B2: 2.63303	Sterimol/B3: 3.24363
Sterimol/B4: 6.63548	Sterimol/L: 19.0296

Surface and Volume Properties
Accessible surface: 584.352	Positive charged surface: 333.634	Negative charged surface: 250.719	Volume: 324.875
Hydrophobic surface: 533.033	Hydrophilic surface: 51.319

Pharmacophoric Properties
Hydrogen bond donors: 0	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.