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MMsINC code: MMs02352773

Type: Ionized
Formula: C₂₁H₂₆N₃O₂+

SMILES:

O(C)c1cc2c(nccc2Nc2cc(C[NH+](CC)CC)c(O)cc2)cc1

InChI:

InChI=1/C21H25N3O2/c1-4-24(5-2)14-15-12-16(6-9-21(15)25)23-20-10-11-22-19-8-7-17(26-3)13-18(19)20/h6-13,25H,4-5,14H2,1-3H3,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1822 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -3.78365	SlogP: 3.3837	Reactive groups: 0

Topological Properties
Globularity: 0.148676	Sterimol/B1: 3.7183	Sterimol/B2: 4.72891	Sterimol/B3: 5.18079
Sterimol/B4: 5.91192	Sterimol/L: 17.3241

Surface and Volume Properties
Accessible surface: 648.566	Positive charged surface: 479.1	Negative charged surface: 164.269	Volume: 365.375
Hydrophobic surface: 518.071	Hydrophilic surface: 130.495

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02352772
NCID-ZINC01729641