MMsINC Database Search


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MMsINC code: MMs02171717

Type: Ionized
Formula: C₁₅H₂₆NO+

SMILES:

OC(C(C[NH+](C)C)(C)C)(C)c1cc(ccc1)C

InChI:

InChI=1/C15H25NO/c1-12-8-7-9-13(10-12)15(4,17)14(2,3)11-16(5)6/h7-10,17H,11H2,1-6H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0519 kcal/mol

Physical Properties
Molecular Weight: 236.379 g/mol	logS: -2.43584	SlogP: 1.68472	Reactive groups: 0

Topological Properties
Globularity: 0.264593	Sterimol/B1: 2.79017	Sterimol/B2: 3.83899	Sterimol/B3: 5.33777
Sterimol/B4: 5.67001	Sterimol/L: 13.1169

Surface and Volume Properties
Accessible surface: 487.267	Positive charged surface: 366.898	Negative charged surface: 120.369	Volume: 275.625
Hydrophobic surface: 377.681	Hydrophilic surface: 109.586

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02171716
MAYBRIDGE-ZINC04368155