MMsINC Database Search


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MMsINC code: MMs01347338

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

O=C(N)C1CCN(CC1)C(=O)\C=C\C(=O)N1CCCc2c1cccc2

InChI:

InChI=1/C19H23N3O3/c20-19(25)15-9-12-21(13-10-15)17(23)7-8-18(24)22-11-3-5-14-4-1-2-6-16(14)22/h1-2,4,6-8,15H,3,5,9-13H2,(H2,20,25)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7248 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -3.02644	SlogP: 1.24587	Reactive groups: 0

Topological Properties
Globularity: 0.0279371	Sterimol/B1: 2.9599	Sterimol/B2: 3.55019	Sterimol/B3: 3.67774
Sterimol/B4: 7.14193	Sterimol/L: 17.8181

Surface and Volume Properties
Accessible surface: 601.576	Positive charged surface: 403.33	Negative charged surface: 198.246	Volume: 329.625
Hydrophobic surface: 441.022	Hydrophilic surface: 160.554

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.