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MMsINC code: MMs03289572

Type: Ionized
Formula: C₁₉H₂₃N₄O₂+

SMILES:

O(C)c1cc(ccc1)-c1[nH]c2c(n1)c(ccc2)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C19H22N4O2/c1-23(2)11-10-20-19(24)15-8-5-9-16-17(15)22-18(21-16)13-6-4-7-14(12-13)25-3/h4-9,12H,10-11H2,1-3H3,(H,20,24)(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9182 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -4.56025	SlogP: 1.1128	Reactive groups: 0

Topological Properties
Globularity: 0.0699453	Sterimol/B1: 2.65118	Sterimol/B2: 4.15118	Sterimol/B3: 4.59518
Sterimol/B4: 9.34332	Sterimol/L: 15.5933

Surface and Volume Properties
Accessible surface: 635.663	Positive charged surface: 479.025	Negative charged surface: 156.638	Volume: 341.875
Hydrophobic surface: 507.808	Hydrophilic surface: 127.855

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs03289571
PUBCHEM-ZINC05502545