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MMsINC code: MMs02497958

Type: Ionized
Formula: C₁₉H₂₃N₄O+

SMILES:

O=C(NCC[NH+](CC)CC)c1c2nc3c(nc2ccc1)cccc3

InChI:

InChI=1/C19H22N4O/c1-3-23(4-2)13-12-20-19(24)14-8-7-11-17-18(14)22-16-10-6-5-9-15(16)21-17/h5-11H,3-4,12-13H2,1-2H3,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9465 kcal/mol

Physical Properties
Molecular Weight: 323.42 g/mol	logS: -3.17361	SlogP: 1.4375	Reactive groups: 0

Topological Properties
Globularity: 0.0307893	Sterimol/B1: 2.50607	Sterimol/B2: 3.77937	Sterimol/B3: 4.32272
Sterimol/B4: 8.5292	Sterimol/L: 16.0302

Surface and Volume Properties
Accessible surface: 597.108	Positive charged surface: 402.233	Negative charged surface: 194.874	Volume: 331.375
Hydrophobic surface: 470.516	Hydrophilic surface: 126.592

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

search links for this molecule:

Parent related molecule:

MMs02497957
NCID-ZINC05807613