MMsINC Database Search


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MMsINC code: MMs01563225

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)N)c1cc(N(C)C)ccc1

InChI:

InChI=1/C16H17N3O2/c1-19(2)14-5-3-4-12(10-14)16(21)18-13-8-6-11(7-9-13)15(17)20/h3-10H,1-2H3,(H2,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2808 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.5344	SlogP: 2.1038	Reactive groups: 0

Topological Properties
Globularity: 0.0153476	Sterimol/B1: 2.55259	Sterimol/B2: 3.03038	Sterimol/B3: 3.9393
Sterimol/B4: 5.30796	Sterimol/L: 17.2846

Surface and Volume Properties
Accessible surface: 531.767	Positive charged surface: 352.657	Negative charged surface: 179.11	Volume: 276.125
Hydrophobic surface: 389.719	Hydrophilic surface: 142.048

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.