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MMsINC code: MMs03469500

Type: Ionized
Formula: C₁₉H₂₁N₄O₂+

SMILES:

O(c1cccc(-c2[nH]c3cc(ccc3n2)C(=[NH2+])N)c1O)C1CCCC1

InChI:

InChI=1/C19H20N4O2/c20-18(21)11-8-9-14-15(10-11)23-19(22-14)13-6-3-7-16(17(13)24)25-12-4-1-2-5-12/h3,6-10,12,24H,1-2,4-5H2,(H3,20,21)(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2459 kcal/mol

Physical Properties
Molecular Weight: 337.403 g/mol	logS: -5.56308	SlogP: 1.7213	Reactive groups: 0

Topological Properties
Globularity: 0.0212417	Sterimol/B1: 2.54716	Sterimol/B2: 3.34269	Sterimol/B3: 3.34332
Sterimol/B4: 7.18458	Sterimol/L: 19.3634

Surface and Volume Properties
Accessible surface: 613.207	Positive charged surface: 429.21	Negative charged surface: 183.996	Volume: 324.375
Hydrophobic surface: 427.255	Hydrophilic surface: 185.952

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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:

MMs03469499
PUBCHEM-ZINC05973961