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MMsINC code: MMs01834794

Type: Ionized
Formula: C₁₉H₂₃N₄O₂+

SMILES:

O=C(N1CC[NH+](CC1)CCNC(=O)c1ncccc1)c1ccccc1

InChI:

InChI=1/C19H22N4O2/c24-18(17-8-4-5-9-20-17)21-10-11-22-12-14-23(15-13-22)19(25)16-6-2-1-3-7-16/h1-9H,10-15H2,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3876 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -2.28261	SlogP: -0.1477	Reactive groups: 0

Topological Properties
Globularity: 0.0526994	Sterimol/B1: 2.44726	Sterimol/B2: 3.28346	Sterimol/B3: 4.31131
Sterimol/B4: 6.49537	Sterimol/L: 19.8674

Surface and Volume Properties
Accessible surface: 625.116	Positive charged surface: 437.927	Negative charged surface: 187.19	Volume: 340.125
Hydrophobic surface: 510.759	Hydrophilic surface: 114.357

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

search links for this molecule:

Parent related molecule:

MMs01834793
IBS-ZINC02332224