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MMsINC code: MMs03719927

Type: Ionized
Formula: C₂₀H₂₆N₃O+

SMILES:

O(CC)c1cc2c([nH]c(-c3ncc(cc3)C)c2CCCC[NH3+])cc1

InChI:

InChI=1/C20H25N3O/c1-3-24-15-8-10-18-17(12-15)16(6-4-5-11-21)20(23-18)19-9-7-14(2)13-22-19/h7-10,12-13,23H,3-6,11,21H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3957 kcal/mol

Physical Properties
Molecular Weight: 324.448 g/mol	logS: -3.42422	SlogP: 3.50159	Reactive groups: 0

Topological Properties
Globularity: 0.0425227	Sterimol/B1: 3.06062	Sterimol/B2: 3.51033	Sterimol/B3: 5.93194
Sterimol/B4: 6.28208	Sterimol/L: 18.0751

Surface and Volume Properties
Accessible surface: 644.048	Positive charged surface: 483.026	Negative charged surface: 156.728	Volume: 344.75
Hydrophobic surface: 505.806	Hydrophilic surface: 138.242

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

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Parent related molecule:

MMs03719926
PUBCHEM-ZINC06418683