MMsINC Database Search


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MMsINC code: MMs02842343

Type: Ionized
Formula: C₁₅H₂₄NO+

SMILES:

OCC[NH+](C)C1(CCCCC1)c1ccccc1

InChI:

InChI=1/C15H23NO/c1-16(12-13-17)15(10-6-3-7-11-15)14-8-4-2-5-9-14/h2,4-5,8-9,17H,3,6-7,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9945 kcal/mol

Physical Properties
Molecular Weight: 234.363 g/mol	logS: -2.50054	SlogP: 1.6645	Reactive groups: 0

Topological Properties
Globularity: 0.359979	Sterimol/B1: 1.99308	Sterimol/B2: 4.3315	Sterimol/B3: 5.41295
Sterimol/B4: 6.12168	Sterimol/L: 11.9363

Surface and Volume Properties
Accessible surface: 459.78	Positive charged surface: 359.567	Negative charged surface: 100.213	Volume: 262
Hydrophobic surface: 402.384	Hydrophilic surface: 57.396

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02842342
PUBCHEM-ZINC02000003