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MMsINC code: MMs00325148

Type: Ionized
Formula: C₂₂H₂₇N₄O+

SMILES:

O=C(NCc1ccc(cc1)C)C[NH+]1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H26N4O/c1-16-6-8-17(9-7-16)14-23-21(27)15-26-12-10-18(11-13-26)22-24-19-4-2-3-5-20(19)25-22/h2-9,18H,10-15H2,1H3,(H,23,27)(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8327 kcal/mol

Physical Properties
Molecular Weight: 363.485 g/mol	logS: -4.38626	SlogP: 2.21642	Reactive groups: 0

Topological Properties
Globularity: 0.038271	Sterimol/B1: 2.9672	Sterimol/B2: 3.50029	Sterimol/B3: 4.6564
Sterimol/B4: 4.92643	Sterimol/L: 23.2857

Surface and Volume Properties
Accessible surface: 693.728	Positive charged surface: 469.649	Negative charged surface: 224.078	Volume: 374.25
Hydrophobic surface: 587.388	Hydrophilic surface: 106.34

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00325147
ASINEX-ZINC04315191