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MMsINC code: MMs03460683

Type: Ionized
Formula: C₁₈H₂₁N₄O+

SMILES:

O=C(N)c1c2nc3c(cccc3)c(NCC[NH+](C)C)c2ccc1

InChI:

InChI=1/C18H20N4O/c1-22(2)11-10-20-16-12-6-3-4-9-15(12)21-17-13(16)7-5-8-14(17)18(19)23/h3-9H,10-11H2,1-2H3,(H2,19,23)(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5232 kcal/mol

Physical Properties
Molecular Weight: 309.393 g/mol	logS: -3.74218	SlogP: 1.0433	Reactive groups: 0

Topological Properties
Globularity: 0.105896	Sterimol/B1: 3.81317	Sterimol/B2: 3.85971	Sterimol/B3: 4.50304
Sterimol/B4: 7.89812	Sterimol/L: 14.444

Surface and Volume Properties
Accessible surface: 560.071	Positive charged surface: 399.315	Negative charged surface: 153.367	Volume: 313.625
Hydrophobic surface: 374.142	Hydrophilic surface: 185.929

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03460682
PUBCHEM-ZINC05957896