MMsINC Database Search


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MMsINC code: MMs01625361

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NCc1ccc(cc1)C)CC

InChI:

InChI=1/C19H19N3O2/c1-3-22-19(24)16-7-5-4-6-15(16)17(21-22)18(23)20-12-14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2525 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.82706	SlogP: 2.75762	Reactive groups: 0

Topological Properties
Globularity: 0.0493905	Sterimol/B1: 2.51599	Sterimol/B2: 2.92588	Sterimol/B3: 4.40047
Sterimol/B4: 8.89561	Sterimol/L: 17.4375

Surface and Volume Properties
Accessible surface: 596.823	Positive charged surface: 368.322	Negative charged surface: 228.5	Volume: 315
Hydrophobic surface: 490.921	Hydrophilic surface: 105.902

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.