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MMsINC code: MMs02626381

Type: Ionized
Formula: C₂₀H₁₉N₄O₂+

SMILES:

O(c1ccc(NC(=O)Nc2ccc(cc2)C(=[NH2+])N)cc1)c1ccccc1

InChI:

InChI=1/C20H18N4O2/c21-19(22)14-6-8-15(9-7-14)23-20(25)24-16-10-12-18(13-11-16)26-17-4-2-1-3-5-17/h1-13H,(H3,21,22)(H2,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4896 kcal/mol

Physical Properties
Molecular Weight: 347.398 g/mol	logS: -5.46325	SlogP: 2.5873	Reactive groups: 0

Topological Properties
Globularity: 0.0236484	Sterimol/B1: 2.35863	Sterimol/B2: 3.4317	Sterimol/B3: 4.19351
Sterimol/B4: 7.08971	Sterimol/L: 20.6329

Surface and Volume Properties
Accessible surface: 644.471	Positive charged surface: 402.927	Negative charged surface: 241.544	Volume: 339.25
Hydrophobic surface: 459.85	Hydrophilic surface: 184.621

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs02626380
PUBCHEM-ZINC00009048