MMsINC Database Search


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MMsINC code: MMs00315921

Type: Neutral
Formula: C₁₅H₂₄NO+

SMILES:

OC(C[N+]1(CCCCCC1)C)c1ccccc1

InChI:

InChI=1/C15H24NO/c1-16(11-7-2-3-8-12-16)13-15(17)14-9-5-4-6-10-14/h4-6,9-10,15,17H,2-3,7-8,11-13H2,1H3/q+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.192 kcal/mol

Physical Properties
Molecular Weight: 234.363 g/mol	logS: -1.87933	SlogP: 2.8361	Reactive groups: 0

Topological Properties
Globularity: 0.0956879	Sterimol/B1: 2.31768	Sterimol/B2: 3.53893	Sterimol/B3: 4.37448
Sterimol/B4: 5.01035	Sterimol/L: 14.2902

Surface and Volume Properties
Accessible surface: 458.212	Positive charged surface: 328.393	Negative charged surface: 129.819	Volume: 253
Hydrophobic surface: 409.609	Hydrophilic surface: 48.603

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

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Ions/Tautomers related molecules: no related molecules available.