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MMsINC code: MMs00378274

Type: Ionized
Formula: C₂₂H₂₉N₆O+

SMILES:

O(C)c1ccc(cc1)Cn1nnnc1C(N1CC[NH+](CC1)C)c1ccc(cc1)C

InChI:

InChI=1/C22H28N6O/c1-17-4-8-19(9-5-17)21(27-14-12-26(2)13-15-27)22-23-24-25-28(22)16-18-6-10-20(29-3)11-7-18/h4-11,21H,12-16H2,1-3H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.952 kcal/mol

Physical Properties
Molecular Weight: 393.515 g/mol	logS: -3.01518	SlogP: 1.32002	Reactive groups: 0

Topological Properties
Globularity: 0.291571	Sterimol/B1: 2.43685	Sterimol/B2: 3.01112	Sterimol/B3: 7.50428
Sterimol/B4: 10.3112	Sterimol/L: 16.1511

Surface and Volume Properties
Accessible surface: 676.841	Positive charged surface: 489.521	Negative charged surface: 154.18	Volume: 402.625
Hydrophobic surface: 579.118	Hydrophilic surface: 97.723

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00378273
ASINEX-ZINC04847931