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MMsINC code: MMs02934405

Type: Ionized
Formula: C₁₉H₂₁N₄O₂+

SMILES:

O=C(N\C(=C/c1cccnc1)\C(=O)N1CC[NH2+]CC1)c1ccccc1

InChI:

InChI=1/C19H20N4O2/c24-18(16-6-2-1-3-7-16)22-17(13-15-5-4-8-21-14-15)19(25)23-11-9-20-10-12-23/h1-8,13-14,20H,9-12H2,(H,22,24)/p+1/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3966 kcal/mol

Physical Properties
Molecular Weight: 337.403 g/mol	logS: -2.57011	SlogP: 0.2581	Reactive groups: 0

Topological Properties
Globularity: 0.13687	Sterimol/B1: 3.1524	Sterimol/B2: 3.94876	Sterimol/B3: 4.18368
Sterimol/B4: 7.34592	Sterimol/L: 16.5254

Surface and Volume Properties
Accessible surface: 592.248	Positive charged surface: 423.985	Negative charged surface: 168.263	Volume: 332.75
Hydrophobic surface: 478.002	Hydrophilic surface: 114.246

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:

MMs02934404
PUBCHEM-ZINC02837216