MMsINC Database Search


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MMsINC code: MMs02698661

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O=C(C)c1ccc(NC(=O)c2cnc(nc2C)-c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.655 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -5.56905	SlogP: 3.90692	Reactive groups: 0

Topological Properties
Globularity: 0.00781493	Sterimol/B1: 2.14669	Sterimol/B2: 2.2476	Sterimol/B3: 2.92382
Sterimol/B4: 6.85609	Sterimol/L: 20.4988

Surface and Volume Properties
Accessible surface: 593.277	Positive charged surface: 349.875	Negative charged surface: 238.391	Volume: 321.375
Hydrophobic surface: 507.955	Hydrophilic surface: 85.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.