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MMsINC code: MMs00542615

Type: Ionized
Formula: C₁₉H₂₅N₄O₂+

SMILES:

O=[N+]([O-])c1ccc(N2CC[NH+](CC2)C)cc1NC(C)c1ccccc1

InChI:

InChI=1/C19H24N4O2/c1-15(16-6-4-3-5-7-16)20-18-14-17(8-9-19(18)23(24)25)22-12-10-21(2)11-13-22/h3-9,14-15,20H,10-13H2,1-2H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.486 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -4.01643	SlogP: 2.1981	Reactive groups: 0

Topological Properties
Globularity: 0.0838035	Sterimol/B1: 2.31932	Sterimol/B2: 3.17546	Sterimol/B3: 6.05489
Sterimol/B4: 7.92539	Sterimol/L: 17.1645

Surface and Volume Properties
Accessible surface: 618.375	Positive charged surface: 413.4	Negative charged surface: 204.975	Volume: 346.25
Hydrophobic surface: 472.761	Hydrophilic surface: 145.614

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00542614
CHEMBLOCK-ZINC04117519