MMsINC Database Search


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MMsINC code: MMs02423969

Type: Ionized
Formula: C₁₉H₃₅N₂O+

SMILES:

OC(C[NH+](CCCCCC)CCCCCC)c1ccncc1

InChI:

InChI=1/C19H34N2O/c1-3-5-7-9-15-21(16-10-8-6-4-2)17-19(22)18-11-13-20-14-12-18/h11-14,19,22H,3-10,15-17H2,1-2H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7496 kcal/mol

Physical Properties
Molecular Weight: 307.502 g/mol	logS: -3.92054	SlogP: 3.256	Reactive groups: 0

Topological Properties
Globularity: 0.0704293	Sterimol/B1: 2.38178	Sterimol/B2: 3.59076	Sterimol/B3: 4.57988
Sterimol/B4: 7.87461	Sterimol/L: 19.5802

Surface and Volume Properties
Accessible surface: 652.564	Positive charged surface: 523.311	Negative charged surface: 129.253	Volume: 359
Hydrophobic surface: 527.892	Hydrophilic surface: 124.672

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:

MMs02423968
NCID-ZINC04983763