MMsINC Database Search


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MMsINC code: MMs01059867

Type: Ionized
Formula: C₁₉H₂₈N₃O+

SMILES:

O=C(NCCC[NH+]1CCCC1)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C19H27N3O/c1-14-15(2)21(3)18-8-7-16(13-17(14)18)19(23)20-9-6-12-22-10-4-5-11-22/h7-8,13H,4-6,9-12H2,1-3H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0249 kcal/mol

Physical Properties
Molecular Weight: 314.453 g/mol	logS: -2.81643	SlogP: 1.95294	Reactive groups: 0

Topological Properties
Globularity: 0.0479522	Sterimol/B1: 2.01607	Sterimol/B2: 3.55151	Sterimol/B3: 4.45137
Sterimol/B4: 7.01005	Sterimol/L: 19.4541

Surface and Volume Properties
Accessible surface: 626.846	Positive charged surface: 476.045	Negative charged surface: 145.146	Volume: 338.875
Hydrophobic surface: 550.54	Hydrophilic surface: 76.306

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:

MMs01059866
CHEMDIV-ZINC06911039