MMsINC Database Search


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MMsINC code: MMs03963930

Type: Neutral
Formula: C₁₅H₂₁N₃O₂

SMILES:

O=C1CC(CC(=O)C1/C(=N/CCc1nc[nH]c1)/C)(C)C

InChI:

InChI=1/C15H21N3O2/c1-10(17-5-4-11-8-16-9-18-11)14-12(19)6-15(2,3)7-13(14)20/h8-9,14H,4-7H2,1-3H3,(H,16,18)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2948 kcal/mol

Physical Properties
Molecular Weight: 275.352 g/mol	logS: -2.1746	SlogP: 1.98747	Reactive groups: 0

Topological Properties
Globularity: 0.090818	Sterimol/B1: 2.14987	Sterimol/B2: 3.16565	Sterimol/B3: 4.43644
Sterimol/B4: 6.55342	Sterimol/L: 15.9191

Surface and Volume Properties
Accessible surface: 515.063	Positive charged surface: 370.027	Negative charged surface: 145.037	Volume: 275.75
Hydrophobic surface: 358.675	Hydrophilic surface: 156.388

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03963935 VITASM-ZINC04741483	MMs03963932 VITASM-ZINC04741483	MMs03963933 VITASM-ZINC04741483
MMs03963934 VITASM-ZINC04741483	MMs03963931 VITASM-ZINC04741483