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MMsINC code: MMs00921818

Type: Ionized
Formula: C₁₉H₂₇N₄O₂+

SMILES:

o1nc(nc1CCC(=O)NCC1[NH+](CCC1)CC)-c1ccc(cc1)C

InChI:

InChI=1/C19H26N4O2/c1-3-23-12-4-5-16(23)13-20-17(24)10-11-18-21-19(22-25-18)15-8-6-14(2)7-9-15/h6-9,16H,3-5,10-13H2,1-2H3,(H,20,24)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4686 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -4.50026	SlogP: 1.16099	Reactive groups: 0

Topological Properties
Globularity: 0.028768	Sterimol/B1: 2.24089	Sterimol/B2: 3.32502	Sterimol/B3: 3.66476
Sterimol/B4: 6.23074	Sterimol/L: 22.2331

Surface and Volume Properties
Accessible surface: 666.999	Positive charged surface: 469.079	Negative charged surface: 197.92	Volume: 353.875
Hydrophobic surface: 534.62	Hydrophilic surface: 132.379

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00921817
CHEMDIV-ZINC03958732