MMsINC Database Search


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MMsINC code: MMs02352752

Type: Ionized
Formula: C₁₉H₂₉N₂O+

SMILES:

OC(C[NH+](CCCC)CCCC)c1c2ncccc2ccc1

InChI:

InChI=1/C19H28N2O/c1-3-5-13-21(14-6-4-2)15-18(22)17-11-7-9-16-10-8-12-20-19(16)17/h7-12,18,22H,3-6,13-15H2,1-2H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0094 kcal/mol

Physical Properties
Molecular Weight: 301.454 g/mol	logS: -3.70634	SlogP: 2.8488	Reactive groups: 0

Topological Properties
Globularity: 0.0712872	Sterimol/B1: 2.39476	Sterimol/B2: 3.12009	Sterimol/B3: 4.11609
Sterimol/B4: 9.65264	Sterimol/L: 15.9204

Surface and Volume Properties
Accessible surface: 620.933	Positive charged surface: 459.128	Negative charged surface: 155.84	Volume: 336.75
Hydrophobic surface: 525.718	Hydrophilic surface: 95.215

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02352751
NCID-ZINC01729628