MMsINC Database Search


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MMsINC code: MMs02825965

Type: Ionized
Formula: C₁₁H₂₅N₂O+

SMILES:

O=C(NC(CC)(C)C)C[NH+](CC)CC

InChI:

InChI=1/C11H24N2O/c1-6-11(4,5)12-10(14)9-13(7-2)8-3/h6-9H2,1-5H3,(H,12,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2722 kcal/mol

Physical Properties
Molecular Weight: 201.334 g/mol	logS: -1.47443	SlogP: 0.2159	Reactive groups: 0

Topological Properties
Globularity: 0.101592	Sterimol/B1: 2.82903	Sterimol/B2: 4.09915	Sterimol/B3: 4.10588
Sterimol/B4: 4.79563	Sterimol/L: 13.3662

Surface and Volume Properties
Accessible surface: 467.065	Positive charged surface: 361.441	Negative charged surface: 105.625	Volume: 240.5
Hydrophobic surface: 337.528	Hydrophilic surface: 129.537

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:

MMs02825964
PUBCHEM-ZINC01851706