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MMsINC code: MMs02258913

Type: Ionized
Formula: C₂₂H₂₈N₃O₂+

SMILES:

O(C(=O)C=1C=Cc2nc(cn2C=1)-c1ccccc1)CC[NH+](C(C)C)C(C)C

InChI:

InChI=1/C22H27N3O2/c1-16(2)25(17(3)4)12-13-27-22(26)19-10-11-21-23-20(15-24(21)14-19)18-8-6-5-7-9-18/h5-11,14-17H,12-13H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2338 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -4.611	SlogP: 2.6627	Reactive groups: 0

Topological Properties
Globularity: 0.0406182	Sterimol/B1: 2.17565	Sterimol/B2: 4.04822	Sterimol/B3: 4.67147
Sterimol/B4: 5.40258	Sterimol/L: 21.3617

Surface and Volume Properties
Accessible surface: 664.359	Positive charged surface: 414.531	Negative charged surface: 249.828	Volume: 383.25
Hydrophobic surface: 534.225	Hydrophilic surface: 130.134

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02258912
NCID-ZINC01607090