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MMsINC code: MMs00557895

Type: Ionized
Formula: C₁₉H₂₃N₄O₂+

SMILES:

O=C(N\C(=C/c1cccnc1)\C(=O)NCC[NH+](C)C)c1ccccc1

InChI:

InChI=1/C19H22N4O2/c1-23(2)12-11-21-19(25)17(13-15-7-6-10-20-14-15)22-18(24)16-8-4-3-5-9-16/h3-10,13-14H,11-12H2,1-2H3,(H,21,25)(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)=79.3281 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -2.65821	SlogP: 0.1132	Reactive groups: 0

Topological Properties
Globularity: 0.0500912	Sterimol/B1: 2.4236	Sterimol/B2: 4.0396	Sterimol/B3: 4.81215
Sterimol/B4: 6.97965	Sterimol/L: 17.1201

Surface and Volume Properties
Accessible surface: 613.57	Positive charged surface: 439.071	Negative charged surface: 174.499	Volume: 348.5
Hydrophobic surface: 480.127	Hydrophilic surface: 133.443

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00557894
CHEMBLOCK-ZINC04575537