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MMsINC code: MMs02168121

Type: Ionized
Formula: C₂₆H₂₄N₅O+

SMILES:

O=C(Nc1n(ncc1C#N)-c1ccccc1)C[NH+](Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C26H23N5O/c27-16-23-17-28-31(24-14-8-3-9-15-24)26(23)29-25(32)20-30(18-21-10-4-1-5-11-21)19-22-12-6-2-7-13-22/h1-15,17H,18-20H2,(H,29,32)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.451 kcal/mol

Physical Properties
Molecular Weight: 422.512 g/mol	logS: -5.81237	SlogP: 3.50058	Reactive groups: 0

Topological Properties
Globularity: 0.156237	Sterimol/B1: 3.40946	Sterimol/B2: 5.05131	Sterimol/B3: 5.71191
Sterimol/B4: 7.86061	Sterimol/L: 15.9394

Surface and Volume Properties
Accessible surface: 680.842	Positive charged surface: 416.945	Negative charged surface: 263.896	Volume: 428.125
Hydrophobic surface: 582.88	Hydrophilic surface: 97.962

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:

MMs02168120
MAYBRIDGE-ZINC04335100