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MMsINC code: MMs03021760

Type: Ionized
Formula: C₂₃H₂₈N₃O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)NC1CC[NH+](CC1)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H27N3O2/c1-28-20-8-6-17(7-9-20)23(27)25-19-11-14-26(15-12-19)13-10-18-16-24-22-5-3-2-4-21(18)22/h2-9,16,19,24H,10-15H2,1H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8978 kcal/mol

Physical Properties
Molecular Weight: 378.496 g/mol	logS: -4.12654	SlogP: 2.19627	Reactive groups: 0

Topological Properties
Globularity: 0.0297093	Sterimol/B1: 2.51043	Sterimol/B2: 3.57783	Sterimol/B3: 5.03513
Sterimol/B4: 5.79043	Sterimol/L: 23.1903

Surface and Volume Properties
Accessible surface: 701.446	Positive charged surface: 492.478	Negative charged surface: 203.905	Volume: 388.875
Hydrophobic surface: 584.348	Hydrophilic surface: 117.098

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs03021759
PUBCHEM-ZINC03610455