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MMsINC code: MMs00269734

Type: Ionized
Formula: C₁₈H₂₆N₅O₂+

SMILES:

O=C(N1CC[NH+](CC1)Cc1nc2cc(NC(=O)CC)ccc2n1C)C

InChI:

InChI=1/C18H25N5O2/c1-4-18(25)19-14-5-6-16-15(11-14)20-17(21(16)3)12-22-7-9-23(10-8-22)13(2)24/h5-6,11H,4,7-10,12H2,1-3H3,(H,19,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0146 kcal/mol

Physical Properties
Molecular Weight: 344.439 g/mol	logS: -2.01147	SlogP: 0.7944	Reactive groups: 0

Topological Properties
Globularity: 0.0425838	Sterimol/B1: 2.01136	Sterimol/B2: 3.54308	Sterimol/B3: 4.0086
Sterimol/B4: 9.66825	Sterimol/L: 18.6633

Surface and Volume Properties
Accessible surface: 642.749	Positive charged surface: 480.066	Negative charged surface: 162.683	Volume: 344
Hydrophobic surface: 502.61	Hydrophilic surface: 140.139

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00269733
ASINEX-ZINC02346976