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MMsINC code: MMs02166912

Type: Ionized
Formula: C₁₉H₂₈N₅O₂+

SMILES:

o1nc(C)c(NC(=O)NCCN2CC[NH+](CC2)Cc2ccccc2)c1C

InChI:

InChI=1/C19H27N5O2/c1-15-18(16(2)26-22-15)21-19(25)20-8-9-23-10-12-24(13-11-23)14-17-6-4-3-5-7-17/h3-7H,8-14H2,1-2H3,(H2,20,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2268 kcal/mol

Physical Properties
Molecular Weight: 358.466 g/mol	logS: -2.38945	SlogP: 1.08004	Reactive groups: 0

Topological Properties
Globularity: 0.0451968	Sterimol/B1: 2.47704	Sterimol/B2: 3.19926	Sterimol/B3: 4.27528
Sterimol/B4: 7.58355	Sterimol/L: 19.9369

Surface and Volume Properties
Accessible surface: 680.281	Positive charged surface: 486.936	Negative charged surface: 193.344	Volume: 364.5
Hydrophobic surface: 580.093	Hydrophilic surface: 100.188

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02166911
MAYBRIDGE-ZINC04324807