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MMsINC code: MMs02168123

Type: Ionized
Formula: C₂₂H₂₃N₆O+

SMILES:

O=C(Nc1n(ncc1C#N)-c1ccccc1)C[NH+]1CCN(CC1)c1ccccc1

InChI:

InChI=1/C22H22N6O/c23-15-18-16-24-28(20-9-5-2-6-10-20)22(18)25-21(29)17-26-11-13-27(14-12-26)19-7-3-1-4-8-19/h1-10,16H,11-14,17H2,(H,25,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.691 kcal/mol

Physical Properties
Molecular Weight: 387.467 g/mol	logS: -4.14716	SlogP: 1.08758	Reactive groups: 0

Topological Properties
Globularity: 0.0559103	Sterimol/B1: 2.6522	Sterimol/B2: 3.50478	Sterimol/B3: 4.68922
Sterimol/B4: 7.90015	Sterimol/L: 19.9761

Surface and Volume Properties
Accessible surface: 671.092	Positive charged surface: 426.723	Negative charged surface: 244.37	Volume: 384
Hydrophobic surface: 542.54	Hydrophilic surface: 128.552

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:

MMs02168122
MAYBRIDGE-ZINC04335101