MMsINC Database Search


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MMsINC code: MMs02306318

Type: Ionized
Formula: C₁₁H₂₀N₂O+2

SMILES:

O(CC[NH+](C)C)c1ccc(cc1)C[NH3+]

InChI:

InChI=1/C11H18N2O/c1-13(2)7-8-14-11-5-3-10(9-12)4-6-11/h3-6H,7-9,12H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4347 kcal/mol

Physical Properties
Molecular Weight: 196.294 g/mol	logS: -0.94929	SlogP: -0.7818	Reactive groups: 0

Topological Properties
Globularity: 0.0596391	Sterimol/B1: 2.23882	Sterimol/B2: 3.07016	Sterimol/B3: 4.23417
Sterimol/B4: 4.61331	Sterimol/L: 14.7449

Surface and Volume Properties
Accessible surface: 462.647	Positive charged surface: 400.303	Negative charged surface: 62.3436	Volume: 218.75
Hydrophobic surface: 324.521	Hydrophilic surface: 138.126

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs02306317
NCID-ZINC01670264