MMsINC Database Search


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MMsINC code: MMs00822026

Type: Ionized
Formula: C₁₄H₂₄NO+

SMILES:

O(CC[NH+](CC)CC)c1cc(C)c(cc1)C

InChI:

InChI=1/C14H23NO/c1-5-15(6-2)9-10-16-14-8-7-12(3)13(4)11-14/h7-8,11H,5-6,9-10H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5109 kcal/mol

Physical Properties
Molecular Weight: 222.352 g/mol	logS: -2.91102	SlogP: 1.60694	Reactive groups: 0

Topological Properties
Globularity: 0.073709	Sterimol/B1: 2.51016	Sterimol/B2: 2.71354	Sterimol/B3: 4.96773
Sterimol/B4: 5.80044	Sterimol/L: 14.1651

Surface and Volume Properties
Accessible surface: 502.866	Positive charged surface: 365.229	Negative charged surface: 137.637	Volume: 257.375
Hydrophobic surface: 443.31	Hydrophilic surface: 59.556

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:

MMs00822025
CHEMBRIDGE-ZINC04989740