MMsINC Database Search


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MMsINC code: MMs00820215

Type: Ionized
Formula: C₁₅H₂₄NO+

SMILES:

O(C)c1ccc(cc1)C[NH+](C)C1CCCCC1

InChI:

InChI=1/C15H23NO/c1-16(14-6-4-3-5-7-14)12-13-8-10-15(17-2)11-9-13/h8-11,14H,3-7,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7607 kcal/mol

Physical Properties
Molecular Weight: 234.363 g/mol	logS: -2.75346	SlogP: 2.309	Reactive groups: 0

Topological Properties
Globularity: 0.0582257	Sterimol/B1: 2.17949	Sterimol/B2: 2.66492	Sterimol/B3: 3.80771
Sterimol/B4: 6.11632	Sterimol/L: 16.3345

Surface and Volume Properties
Accessible surface: 496.791	Positive charged surface: 403.376	Negative charged surface: 93.4153	Volume: 264.25
Hydrophobic surface: 460.097	Hydrophilic surface: 36.694

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:

MMs00820214
CHEMBRIDGE-ZINC04987006