MMsINC Database Search


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MMsINC code: MMs00790469

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

o1cccc1C(=O)N1CCN(CC1)C(=O)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C19H21N3O4/c1-2-17(23)20-15-7-5-14(6-8-15)18(24)21-9-11-22(12-10-21)19(25)16-4-3-13-26-16/h3-8,13H,2,9-12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.089 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -3.57113	SlogP: 2.2263	Reactive groups: 0

Topological Properties
Globularity: 0.0402042	Sterimol/B1: 2.25451	Sterimol/B2: 3.75607	Sterimol/B3: 5.04912
Sterimol/B4: 5.306	Sterimol/L: 20.9416

Surface and Volume Properties
Accessible surface: 619.344	Positive charged surface: 396.224	Negative charged surface: 223.12	Volume: 332.375
Hydrophobic surface: 483.166	Hydrophilic surface: 136.178

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.