MMsINC Database Search


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MMsINC code: MMs02249056

Type: Neutral
Formula: C₁₂H₁₉NO

SMILES:

OC(C(NC)c1ccccc1)(CC)C

InChI:

InChI=1/C12H19NO/c1-4-12(2,14)11(13-3)10-8-6-5-7-9-10/h5-9,11,13-14H,4H2,1-3H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1728 kcal/mol

Physical Properties
Molecular Weight: 193.29 g/mol	logS: -1.77903	SlogP: 2.2036	Reactive groups: 0

Topological Properties
Globularity: 0.222375	Sterimol/B1: 3.03393	Sterimol/B2: 3.54756	Sterimol/B3: 3.95651
Sterimol/B4: 6.34569	Sterimol/L: 12.3791

Surface and Volume Properties
Accessible surface: 411.939	Positive charged surface: 293.457	Negative charged surface: 118.482	Volume: 214.5
Hydrophobic surface: 343.918	Hydrophilic surface: 68.021

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.