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MMsINC code: MMs01066905

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C(N1CCCC1)c1[nH]nc(c1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C16H19N3O/c1-11-5-6-13(9-12(11)2)14-10-15(18-17-14)16(20)19-7-3-4-8-19/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9591 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -3.90938	SlogP: 2.92954	Reactive groups: 0

Topological Properties
Globularity: 0.0156573	Sterimol/B1: 2.92052	Sterimol/B2: 3.07333	Sterimol/B3: 3.55577
Sterimol/B4: 4.8346	Sterimol/L: 17.0076

Surface and Volume Properties
Accessible surface: 524.87	Positive charged surface: 336.766	Negative charged surface: 188.104	Volume: 271.5
Hydrophobic surface: 440.147	Hydrophilic surface: 84.723

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.