MMsINC Database Search


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MMsINC code: MMs00131336

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1N(CC(=O)Nc2c(cccc2C)C)C(=Nc2c1cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8485 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.41019	SlogP: 3.44784	Reactive groups: 0

Topological Properties
Globularity: 0.0829324	Sterimol/B1: 2.4958	Sterimol/B2: 3.57601	Sterimol/B3: 3.82183
Sterimol/B4: 7.62399	Sterimol/L: 15.9609

Surface and Volume Properties
Accessible surface: 561.49	Positive charged surface: 335.387	Negative charged surface: 226.103	Volume: 312.5
Hydrophobic surface: 489.123	Hydrophilic surface: 72.367

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.