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MMsINC code: MMs03952445

Type: Ionized
Formula: C₂₂H₂₈N₃O₂+

SMILES:

O(c1cc2cc(n(c2cc1)C)C(=O)NCC[NH+](CC)CC)c1ccccc1

InChI:

InChI=1/C22H27N3O2/c1-4-25(5-2)14-13-23-22(26)21-16-17-15-19(11-12-20(17)24(21)3)27-18-9-7-6-8-10-18/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7103 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -4.17847	SlogP: 2.9843	Reactive groups: 0

Topological Properties
Globularity: 0.0394623	Sterimol/B1: 3.15415	Sterimol/B2: 4.41598	Sterimol/B3: 5.11809
Sterimol/B4: 6.28981	Sterimol/L: 19.0914

Surface and Volume Properties
Accessible surface: 699.559	Positive charged surface: 480.049	Negative charged surface: 213.714	Volume: 384.625
Hydrophobic surface: 599.912	Hydrophilic surface: 99.647

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

MMs03952444
VITASM-ZINC04547228