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MMsINC code: MMs01809121

Type: Ionized
Formula: C₁₉H₂₃N₄O₂+

SMILES:

O=C(N1CC[NH+](CC1)CCNC(=O)c1ccncc1)c1ccccc1

InChI:

InChI=1/C19H22N4O2/c24-18(16-6-8-20-9-7-16)21-10-11-22-12-14-23(15-13-22)19(25)17-4-2-1-3-5-17/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)=88.5393 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -2.12969	SlogP: -0.1477	Reactive groups: 0

Topological Properties
Globularity: 0.0490785	Sterimol/B1: 2.28045	Sterimol/B2: 3.39171	Sterimol/B3: 4.22045
Sterimol/B4: 6.5286	Sterimol/L: 19.2477

Surface and Volume Properties
Accessible surface: 624.858	Positive charged surface: 449.838	Negative charged surface: 175.02	Volume: 339.5
Hydrophobic surface: 507.061	Hydrophilic surface: 117.797

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:

MMs01809120
IBS-ZINC02227603