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MMsINC code: MMs02641670

Type: Ionized
Formula: C₂₁H₂₃N₄O+

SMILES:

O=C(NCC[NH+]1CCCC1)c1cc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C21H22N4O/c26-21(23-10-13-25-11-3-4-12-25)18-14-20(16-6-5-9-22-15-16)24-19-8-2-1-7-17(18)19/h1-2,5-9,14-15H,3-4,10-13H2,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1925 kcal/mol

Physical Properties
Molecular Weight: 347.442 g/mol	logS: -3.68247	SlogP: 1.7053	Reactive groups: 0

Topological Properties
Globularity: 0.0338903	Sterimol/B1: 2.45244	Sterimol/B2: 3.22043	Sterimol/B3: 3.53177
Sterimol/B4: 10.7551	Sterimol/L: 17.5933

Surface and Volume Properties
Accessible surface: 638.829	Positive charged surface: 454.659	Negative charged surface: 175.526	Volume: 350
Hydrophobic surface: 538.542	Hydrophilic surface: 100.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02641669
PUBCHEM-ZINC00220715