MMsINC Database Search


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MMsINC code: MMs00247399

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O=C1N(Cc2ccccc2)C(=Nc2c1cc(NC(=O)C)cc2)C1CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9348 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.37167	SlogP: 4.0074	Reactive groups: 0

Topological Properties
Globularity: 0.076085	Sterimol/B1: 3.70868	Sterimol/B2: 3.71564	Sterimol/B3: 4.50763
Sterimol/B4: 6.7794	Sterimol/L: 16.0741

Surface and Volume Properties
Accessible surface: 577.204	Positive charged surface: 355.246	Negative charged surface: 221.958	Volume: 325.875
Hydrophobic surface: 447.306	Hydrophilic surface: 129.898

Pharmacophoric Properties
Hydrogen bond donors: 1	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.