MMsINC Database Search


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MMsINC code: MMs02640836

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O1CCCC1CNC(=O)c1cc2nc(C)c(nc2cc1)C

InChI:

InChI=1/C16H19N3O2/c1-10-11(2)19-15-8-12(5-6-14(15)18-10)16(20)17-9-13-4-3-7-21-13/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,17,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9859 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -2.15201	SlogP: 2.15544	Reactive groups: 0

Topological Properties
Globularity: 0.0202225	Sterimol/B1: 2.72747	Sterimol/B2: 2.93481	Sterimol/B3: 3.30953
Sterimol/B4: 5.454	Sterimol/L: 17.7859

Surface and Volume Properties
Accessible surface: 547.243	Positive charged surface: 378.208	Negative charged surface: 169.035	Volume: 279.375
Hydrophobic surface: 460.131	Hydrophilic surface: 87.112

Pharmacophoric Properties
Hydrogen bond donors: 1	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.