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MMsINC code: MMs03587994

Type: Ionized
Formula: C₁₉H₂₇N₄O₃+

SMILES:

OC=1N(c2ccc(cc2)C)C(=O)NC(=O)C=1/C(=N/CCC[NH+](C)C)/CC

InChI:

InChI=1/C19H26N4O3/c1-5-15(20-11-6-12-22(3)4)16-17(24)21-19(26)23(18(16)25)14-9-7-13(2)8-10-14/h7-10,25H,5-6,11-12H2,1-4H3,(H,21,24,26)/p+1/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1993 kcal/mol

Physical Properties
Molecular Weight: 359.45 g/mol	logS: -3.28824	SlogP: 1.20642	Reactive groups: 0

Topological Properties
Globularity: 0.246905	Sterimol/B1: 2.09692	Sterimol/B2: 2.53157	Sterimol/B3: 7.49476
Sterimol/B4: 9.95999	Sterimol/L: 14.7384

Surface and Volume Properties
Accessible surface: 653.338	Positive charged surface: 478.435	Negative charged surface: 174.903	Volume: 363.25
Hydrophobic surface: 452.43	Hydrophilic surface: 200.908

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs03587991
PUBCHEM-ZINC06186917