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MMsINC code: MMs00413315

Type: Ionized
Formula: C₁₉H₂₅N₆O₂+

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCc1ccccc1)N1CC[NH2+]CC1)C

InChI:

InChI=1/C19H24N6O2/c1-22-16-15(17(26)23(2)19(22)27)25(11-8-14-6-4-3-5-7-14)18(21-16)24-12-9-20-10-13-24/h3-7,20H,8-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0519 kcal/mol

Physical Properties
Molecular Weight: 369.449 g/mol	logS: -2.93824	SlogP: 0.41737	Reactive groups: 0

Topological Properties
Globularity: 0.0848631	Sterimol/B1: 2.61895	Sterimol/B2: 3.99967	Sterimol/B3: 4.26437
Sterimol/B4: 8.53441	Sterimol/L: 14.7221

Surface and Volume Properties
Accessible surface: 615.532	Positive charged surface: 483.119	Negative charged surface: 132.413	Volume: 361.5
Hydrophobic surface: 467.866	Hydrophilic surface: 147.666

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00413314
ASINEX-ZINC04957409