MMsINC Database Search


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MMsINC code: MMs01253663

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O=C1N(NC(=O)c2c1cccc2)CC(=O)NCCC(C)C

InChI:

InChI=1/C15H19N3O3/c1-10(2)7-8-16-13(19)9-18-15(21)12-6-4-3-5-11(12)14(20)17-18/h3-6,10H,7-9H2,1-2H3,(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2138 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -3.5639	SlogP: 0.9495	Reactive groups: 0

Topological Properties
Globularity: 0.0479299	Sterimol/B1: 3.09702	Sterimol/B2: 3.77436	Sterimol/B3: 4.1708
Sterimol/B4: 4.39204	Sterimol/L: 17.761

Surface and Volume Properties
Accessible surface: 543.447	Positive charged surface: 351.392	Negative charged surface: 192.054	Volume: 278
Hydrophobic surface: 353.67	Hydrophilic surface: 189.777

Pharmacophoric Properties
Hydrogen bond donors: 2	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.