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MMsINC code: MMs02485953

Type: Ionized
Formula: C₂₂H₂₇N₄O+

SMILES:

O(CC[NH+](CC)CC)c1ccc(cc1)-c1nc(nc(c1)-c1ccccc1)N

InChI:

InChI=1/C22H26N4O/c1-3-26(4-2)14-15-27-19-12-10-18(11-13-19)21-16-20(24-22(23)25-21)17-8-6-5-7-9-17/h5-13,16H,3-4,14-15H2,1-2H3,(H2,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1357 kcal/mol

Physical Properties
Molecular Weight: 363.485 g/mol	logS: -5.97902	SlogP: 2.6963	Reactive groups: 0

Topological Properties
Globularity: 0.0392282	Sterimol/B1: 1.98301	Sterimol/B2: 3.21151	Sterimol/B3: 5.84084
Sterimol/B4: 7.96275	Sterimol/L: 19.5404

Surface and Volume Properties
Accessible surface: 702.301	Positive charged surface: 473.261	Negative charged surface: 219.941	Volume: 383.75
Hydrophobic surface: 535.4	Hydrophilic surface: 166.901

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:

MMs02485952
NCID-ZINC05665638