MMsINC Database Search


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MMsINC code: MMs03028689

Type: Ionized
Formula: C₁₈H₂₅N₂O+

SMILES:

O=C(NCC[NH+](CC)CC)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C18H24N2O/c1-3-20(4-2)13-12-19-18(21)14-16-10-7-9-15-8-5-6-11-17(15)16/h5-11H,3-4,12-14H2,1-2H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9318 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -3.99828	SlogP: 1.42317	Reactive groups: 0

Topological Properties
Globularity: 0.11378	Sterimol/B1: 2.46853	Sterimol/B2: 2.94877	Sterimol/B3: 5.57268
Sterimol/B4: 6.58286	Sterimol/L: 16.0813

Surface and Volume Properties
Accessible surface: 582.25	Positive charged surface: 396.578	Negative charged surface: 175.895	Volume: 312.5
Hydrophobic surface: 485.453	Hydrophilic surface: 96.797

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

search links for this molecule:

Parent related molecule:

MMs03028688
PUBCHEM-ZINC03634079