MMsINC Database Search


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MMsINC code: MMs03187951

Type: Ionized
Formula: C₁₅H₂₄NO+

SMILES:

O(C)c1ccc(cc1)C[NH+](CC1CC1)CCC

InChI:

InChI=1/C15H23NO/c1-3-10-16(11-13-4-5-13)12-14-6-8-15(17-2)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0145 kcal/mol

Physical Properties
Molecular Weight: 234.363 g/mol	logS: -2.44001	SlogP: 2.1665	Reactive groups: 0

Topological Properties
Globularity: 0.122153	Sterimol/B1: 1.969	Sterimol/B2: 2.68324	Sterimol/B3: 4.52915
Sterimol/B4: 8.00771	Sterimol/L: 15.0486

Surface and Volume Properties
Accessible surface: 513.519	Positive charged surface: 388.155	Negative charged surface: 125.364	Volume: 269
Hydrophobic surface: 435.926	Hydrophilic surface: 77.593

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:

MMs03187950
PUBCHEM-ZINC04988637