MMsINC Database Search


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MMsINC code: MMs02082551

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O=C(NC1CCCC1)C(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H19N3O3/c1-10(19)16-12-6-8-13(9-7-12)18-15(21)14(20)17-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H,16,19)(H,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1102 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -2.92491	SlogP: 1.6423	Reactive groups: 0

Topological Properties
Globularity: 0.029703	Sterimol/B1: 2.55799	Sterimol/B2: 3.3095	Sterimol/B3: 3.45476
Sterimol/B4: 5.85047	Sterimol/L: 18.5037

Surface and Volume Properties
Accessible surface: 550.969	Positive charged surface: 364.4	Negative charged surface: 186.57	Volume: 275.5
Hydrophobic surface: 408.8	Hydrophilic surface: 142.169

Pharmacophoric Properties
Hydrogen bond donors: 3	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.