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MMsINC code: MMs03501484

Type: Ionized
Formula: C₁₉H₂₆N₃O₂+

SMILES:

O(CC)c1cc(ccc1OC)C([NH+]1CCNCC1)c1ncccc1

InChI:

InChI=1/C19H25N3O2/c1-3-24-18-14-15(7-8-17(18)23-2)19(16-6-4-5-9-21-16)22-12-10-20-11-13-22/h4-9,14,19-20H,3,10-13H2,1-2H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.871 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -2.23837	SlogP: 1.1619	Reactive groups: 0

Topological Properties
Globularity: 0.292003	Sterimol/B1: 2.45524	Sterimol/B2: 3.87607	Sterimol/B3: 7.45169
Sterimol/B4: 7.73466	Sterimol/L: 13.6381

Surface and Volume Properties
Accessible surface: 618.725	Positive charged surface: 503.895	Negative charged surface: 114.831	Volume: 340.75
Hydrophobic surface: 541.751	Hydrophilic surface: 76.974

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:

MMs03501483
PUBCHEM-ZINC06026587