MMsINC Database Search


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MMsINC code: MMs00141366

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CCC(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C19H19N3O2/c1-13-7-8-15(11-14(13)2)21-18(23)9-10-22-12-20-17-6-4-3-5-16(17)19(22)24/h3-8,11-12H,9-10H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8714 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.80793	SlogP: 3.44784	Reactive groups: 0

Topological Properties
Globularity: 0.0269023	Sterimol/B1: 2.87708	Sterimol/B2: 3.25333	Sterimol/B3: 3.53665
Sterimol/B4: 5.05138	Sterimol/L: 19.4344

Surface and Volume Properties
Accessible surface: 591.663	Positive charged surface: 366.911	Negative charged surface: 224.751	Volume: 314.375
Hydrophobic surface: 483.299	Hydrophilic surface: 108.364

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.