MMsINC Database Search


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MMsINC code: MMs00797816

Type: Neutral
Formula: C₁₅H₁₉N₃O₄

SMILES:

O1CCCC1CNC(=O)C(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H19N3O4/c1-10(19)17-11-4-6-12(7-5-11)18-15(21)14(20)16-9-13-3-2-8-22-13/h4-7,13H,2-3,8-9H2,1H3,(H,16,20)(H,17,19)(H,18,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7589 kcal/mol

Physical Properties
Molecular Weight: 305.334 g/mol	logS: -2.66401	SlogP: 0.8787	Reactive groups: 0

Topological Properties
Globularity: 0.0156868	Sterimol/B1: 2.72109	Sterimol/B2: 2.95269	Sterimol/B3: 3.14181
Sterimol/B4: 6.0848	Sterimol/L: 19.7302

Surface and Volume Properties
Accessible surface: 572.321	Positive charged surface: 392.231	Negative charged surface: 180.09	Volume: 285.125
Hydrophobic surface: 414.273	Hydrophilic surface: 158.048

Pharmacophoric Properties
Hydrogen bond donors: 3	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.