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MMsINC code: MMs00417293

Type: Ionized
Formula: C₂₂H₂₅N₆O+

SMILES:

OC1CC[NH+](CC1)C(c1cc(ccc1)C#N)c1nnnn1CCc1ccccc1

InChI:

InChI=1/C22H24N6O/c23-16-18-7-4-8-19(15-18)21(27-12-10-20(29)11-13-27)22-24-25-26-28(22)14-9-17-5-2-1-3-6-17/h1-8,15,20-21,29H,9-14H2/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5536 kcal/mol

Physical Properties
Molecular Weight: 389.483 g/mol	logS: -3.20639	SlogP: 1.27835	Reactive groups: 0

Topological Properties
Globularity: 0.163373	Sterimol/B1: 2.49287	Sterimol/B2: 5.59478	Sterimol/B3: 5.74212
Sterimol/B4: 6.52979	Sterimol/L: 15.9964

Surface and Volume Properties
Accessible surface: 623.149	Positive charged surface: 376.353	Negative charged surface: 213.339	Volume: 388
Hydrophobic surface: 467.104	Hydrophilic surface: 156.045

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs00417292
ASINEX-ZINC04968350