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MMsINC code: MMs01985681

Type: Ionized
Formula: C₂₂H₂₉N₄O+

SMILES:

O(C)c1ccc(cc1)-c1nc(NCCC[NH+](CC)CC)c2c(n1)cccc2

InChI:

InChI=1/C22H28N4O/c1-4-26(5-2)16-8-15-23-22-19-9-6-7-10-20(19)24-21(25-22)17-11-13-18(27-3)14-12-17/h6-7,9-14H,4-5,8,15-16H2,1-3H3,(H,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9226 kcal/mol

Physical Properties
Molecular Weight: 365.501 g/mol	logS: -5.70787	SlogP: 3.0321	Reactive groups: 0

Topological Properties
Globularity: 0.049597	Sterimol/B1: 2.03432	Sterimol/B2: 5.32634	Sterimol/B3: 6.15458
Sterimol/B4: 9.84411	Sterimol/L: 17.5066

Surface and Volume Properties
Accessible surface: 719.619	Positive charged surface: 506.899	Negative charged surface: 200.769	Volume: 387.75
Hydrophobic surface: 603.134	Hydrophilic surface: 116.485

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

search links for this molecule:

Parent related molecule:

MMs01985680
IFLAB-ZINC01776895