MMsINC Database Search


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MMsINC code: MMs02235435

Type: Ionized
Formula: C₂₂H₃₇N₂O+

SMILES:

O(C)c1cc2CCCN(c2cc1)CCCCCCC[NH+]1CCCCC1

InChI:

InChI=1/C22H36N2O/c1-25-21-12-13-22-20(19-21)11-10-18-24(22)17-9-4-2-3-6-14-23-15-7-5-8-16-23/h12-13,19H,2-11,14-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5931 kcal/mol

Physical Properties
Molecular Weight: 345.551 g/mol	logS: -3.69826	SlogP: 3.46707	Reactive groups: 0

Topological Properties
Globularity: 0.0169009	Sterimol/B1: 2.07153	Sterimol/B2: 3.17491	Sterimol/B3: 3.48408
Sterimol/B4: 8.32459	Sterimol/L: 23.2367

Surface and Volume Properties
Accessible surface: 701.306	Positive charged surface: 598.655	Negative charged surface: 102.65	Volume: 390
Hydrophobic surface: 665.193	Hydrophilic surface: 36.113

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02235434
NCID-ZINC01577060