MMsINC Database Search


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MMsINC code: MMs02689183

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C/1N(CC)C(=O)N\C\1=C\c1cc(n(c1C)-c1ccc(cc1)C)C

InChI:

InChI=1/C19H21N3O2/c1-5-21-18(23)17(20-19(21)24)11-15-10-13(3)22(14(15)4)16-8-6-12(2)7-9-16/h6-11H,5H2,1-4H3,(H,20,24)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3663 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.96276	SlogP: 3.31516	Reactive groups: 0

Topological Properties
Globularity: 0.037825	Sterimol/B1: 2.41445	Sterimol/B2: 3.96187	Sterimol/B3: 4.36114
Sterimol/B4: 5.11934	Sterimol/L: 18.9497

Surface and Volume Properties
Accessible surface: 590.502	Positive charged surface: 358.961	Negative charged surface: 231.541	Volume: 325.25
Hydrophobic surface: 465.017	Hydrophilic surface: 125.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.