MMsINC Database Search


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MMsINC code: MMs02249057

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)=61.9245 kcal/mol

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

Topological Properties
Globularity: 0.2429	Sterimol/B1: 2.45096	Sterimol/B2: 3.52383	Sterimol/B3: 3.71301
Sterimol/B4: 7.80699	Sterimol/L: 10.912

Surface and Volume Properties
Accessible surface: 412.164	Positive charged surface: 292.404	Negative charged surface: 119.76	Volume: 213.625
Hydrophobic surface: 340.238	Hydrophilic surface: 71.926

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.