MMsINC Database Search


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MMsINC code: MMs00256522

Type: Ionized
Formula: C₁₉H₂₉N₂O+

SMILES:

Oc1c2c(nc(C)c1C[NH+](CCCC)CCCC)cccc2

InChI:

InChI=1/C19H28N2O/c1-4-6-12-21(13-7-5-2)14-17-15(3)20-18-11-9-8-10-16(18)19(17)22/h8-11H,4-7,12-14H2,1-3H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5011 kcal/mol

Physical Properties
Molecular Weight: 301.454 g/mol	logS: -3.86032	SlogP: 3.50032	Reactive groups: 0

Topological Properties
Globularity: 0.300491	Sterimol/B1: 2.36214	Sterimol/B2: 3.43864	Sterimol/B3: 6.84253
Sterimol/B4: 10.3353	Sterimol/L: 15.1828

Surface and Volume Properties
Accessible surface: 610.922	Positive charged surface: 445.721	Negative charged surface: 160.023	Volume: 333.5
Hydrophobic surface: 526.353	Hydrophilic surface: 84.569

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

search links for this molecule:

Parent related molecule:

MMs00256521
ASINEX-ZINC01766082