MMsINC Database Search


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MMsINC code: MMs00068582

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)CN1CCN(CC1)C(=O)c1cccnc1

InChI:

InChI=1/C19H21N3O3/c1-25-17-6-4-15(5-7-17)18(23)14-21-9-11-22(12-10-21)19(24)16-3-2-8-20-13-16/h2-8,13H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.951 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -2.36324	SlogP: 1.7309	Reactive groups: 0

Topological Properties
Globularity: 0.0529934	Sterimol/B1: 2.73813	Sterimol/B2: 4.55554	Sterimol/B3: 4.60596
Sterimol/B4: 4.91579	Sterimol/L: 19.0906

Surface and Volume Properties
Accessible surface: 604.669	Positive charged surface: 437.088	Negative charged surface: 167.581	Volume: 326.125
Hydrophobic surface: 519.723	Hydrophilic surface: 84.946

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00068583
ASINEX-ZINC00068681