MMsINC Database Search


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MMsINC code: MMs01837453

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

o1nc(nc1CCCC(=O)N)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C16H21N3O2/c1-16(2,3)12-9-7-11(8-10-12)15-18-14(21-19-15)6-4-5-13(17)20/h7-10H,4-6H2,1-3H3,(H2,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5866 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -5.60059	SlogP: 2.84207	Reactive groups: 0

Topological Properties
Globularity: 0.0411279	Sterimol/B1: 2.06461	Sterimol/B2: 3.50982	Sterimol/B3: 4.74269
Sterimol/B4: 4.8892	Sterimol/L: 18.4658

Surface and Volume Properties
Accessible surface: 561.224	Positive charged surface: 366.293	Negative charged surface: 194.93	Volume: 287.625
Hydrophobic surface: 353.257	Hydrophilic surface: 207.967

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.