MMsINC Database Search


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MMsINC code: MMs02343499

Type: Ionized
Formula: C₁₂H₁₈NO+

SMILES:

O1CCc2c(cccc2)C1C[NH+](C)C

InChI:

InChI=1/C12H17NO/c1-13(2)9-12-11-6-4-3-5-10(11)7-8-14-12/h3-6,12H,7-9H2,1-2H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8557 kcal/mol

Physical Properties
Molecular Weight: 192.282 g/mol	logS: -1.55845	SlogP: 0.54037	Reactive groups: 0

Topological Properties
Globularity: 0.127382	Sterimol/B1: 2.39462	Sterimol/B2: 4.24567	Sterimol/B3: 4.76622
Sterimol/B4: 5.23623	Sterimol/L: 12.2037

Surface and Volume Properties
Accessible surface: 423.718	Positive charged surface: 344.1	Negative charged surface: 79.6182	Volume: 210.875
Hydrophobic surface: 371.52	Hydrophilic surface: 52.198

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs02343498
NCID-ZINC01718133