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MMsINC code: MMs03636529

Type: Ionized
Formula: C₂₀H₂₈N₃O₂+

SMILES:

O(CC)c1cc(ccc1OC)C([NH+]1CCNCC1)Cc1ncccc1

InChI:

InChI=1/C20H27N3O2/c1-3-25-20-14-16(7-8-19(20)24-2)18(23-12-10-21-11-13-23)15-17-6-4-5-9-22-17/h4-9,14,18,21H,3,10-13,15H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8108 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -2.29984	SlogP: 1.35627	Reactive groups: 0

Topological Properties
Globularity: 0.263573	Sterimol/B1: 2.25261	Sterimol/B2: 3.39205	Sterimol/B3: 6.91735
Sterimol/B4: 7.86534	Sterimol/L: 15.8736

Surface and Volume Properties
Accessible surface: 627.371	Positive charged surface: 500.929	Negative charged surface: 126.443	Volume: 359.75
Hydrophobic surface: 556.51	Hydrophilic surface: 70.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03636528
PUBCHEM-ZINC06246844