MMsINC Database Search


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MMsINC code: MMs00797865

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1CC(Cc2nc(ncc12)NC(=O)C1CC1)c1ccc(cc1)C

InChI:

InChI=1/C19H19N3O2/c1-11-2-4-12(5-3-11)14-8-16-15(17(23)9-14)10-20-19(21-16)22-18(24)13-6-7-13/h2-5,10,13-14H,6-9H2,1H3,(H,20,21,22,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2501 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.1019	SlogP: 3.04619	Reactive groups: 0

Topological Properties
Globularity: 0.0393425	Sterimol/B1: 2.57263	Sterimol/B2: 3.42028	Sterimol/B3: 4.05896
Sterimol/B4: 7.07933	Sterimol/L: 19.2737

Surface and Volume Properties
Accessible surface: 592.55	Positive charged surface: 381.38	Negative charged surface: 211.17	Volume: 311.25
Hydrophobic surface: 431.692	Hydrophilic surface: 160.858

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.