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MMsINC code: MMs00908789

Type: Ionized
Formula: C₂₂H₂₈N₃O₂+

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(=O)NCCC[NH+](Cc1ccccc1)C

InChI:

InChI=1/C22H27N3O2/c1-24(17-18-7-3-2-4-8-18)15-6-14-23-22(27)19-10-12-20(13-11-19)25-16-5-9-21(25)26/h2-4,7-8,10-13H,5-6,9,14-17H2,1H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.83 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -3.70281	SlogP: 1.9146	Reactive groups: 0

Topological Properties
Globularity: 0.0348812	Sterimol/B1: 1.98484	Sterimol/B2: 3.63006	Sterimol/B3: 5.42962
Sterimol/B4: 5.74169	Sterimol/L: 21.9684

Surface and Volume Properties
Accessible surface: 697.234	Positive charged surface: 485.987	Negative charged surface: 211.248	Volume: 381.875
Hydrophobic surface: 580.678	Hydrophilic surface: 116.556

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00908788
CHEMDIV-ZINC03055635