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MMsINC code: MMs01015627

Type: Ionized
Formula: C₁₈H₂₄N₅O₂+

SMILES:

Oc1nncc2c1n(c1c2cccc1)CCCC(=O)NCC[NH+](C)C

InChI:

InChI=1/C18H23N5O2/c1-22(2)11-9-19-16(24)8-5-10-23-15-7-4-3-6-13(15)14-12-20-21-18(25)17(14)23/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,19,24)(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6839 kcal/mol

Physical Properties
Molecular Weight: 342.423 g/mol	logS: -2.22922	SlogP: 0.5974	Reactive groups: 0

Topological Properties
Globularity: 0.052818	Sterimol/B1: 3.39951	Sterimol/B2: 3.73241	Sterimol/B3: 5.33352
Sterimol/B4: 5.98747	Sterimol/L: 17.9001

Surface and Volume Properties
Accessible surface: 627.561	Positive charged surface: 462.017	Negative charged surface: 155.954	Volume: 340.625
Hydrophobic surface: 425.208	Hydrophilic surface: 202.353

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs01015626
CHEMDIV-ZINC06752416