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MMsINC code: MMs01045246

Type: Ionized
Formula: C₂₂H₂₈N₄O₂+2

SMILES:

o1nc(c2c1cccc2)CC(=O)Nc1ccc(cc1)C[NH+]1CC[NH+](CC1)CC

InChI:

InChI=1/C22H26N4O2/c1-2-25-11-13-26(14-12-25)16-17-7-9-18(10-8-17)23-22(27)15-20-19-5-3-4-6-21(19)28-24-20/h3-10H,2,11-16H2,1H3,(H,23,27)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.228 kcal/mol

Physical Properties
Molecular Weight: 380.492 g/mol	logS: -4.2589	SlogP: 0.57867	Reactive groups: 0

Topological Properties
Globularity: 0.0469038	Sterimol/B1: 3.09552	Sterimol/B2: 3.35921	Sterimol/B3: 5.08581
Sterimol/B4: 5.81888	Sterimol/L: 21.4346

Surface and Volume Properties
Accessible surface: 686.835	Positive charged surface: 468.519	Negative charged surface: 215.009	Volume: 388.75
Hydrophobic surface: 555.05	Hydrophilic surface: 131.785

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs01045245
CHEMDIV-ZINC06837973