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MMsINC code: MMs03460416

Type: Ionized
Formula: C₁₉H₂₃N₄O+

SMILES:

O=C(NCCC[NH+](C)C)c1c2nc3c(cccc3)c(N)c2ccc1

InChI:

InChI=1/C19H22N4O/c1-23(2)12-6-11-21-19(24)15-9-5-8-14-17(20)13-7-3-4-10-16(13)22-18(14)15/h3-5,7-10H,6,11-12H2,1-2H3,(H2,20,22)(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9898 kcal/mol

Physical Properties
Molecular Weight: 323.42 g/mol	logS: -3.76238	SlogP: 1.2346	Reactive groups: 0

Topological Properties
Globularity: 0.0440161	Sterimol/B1: 3.42537	Sterimol/B2: 3.835	Sterimol/B3: 4.97995
Sterimol/B4: 7.4319	Sterimol/L: 16.1635

Surface and Volume Properties
Accessible surface: 592.69	Positive charged surface: 427.248	Negative charged surface: 155.757	Volume: 328.875
Hydrophobic surface: 436.839	Hydrophilic surface: 155.851

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03460415
PUBCHEM-ZINC05957683