MMsINC Database Search


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MMsINC code: MMs02850573

Type: Neutral
Formula: C₁₂H₁₉NO

SMILES:

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

InChI:

InChI=1/C12H19NO/c1-4-12(14,10(2)13-3)11-8-6-5-7-9-11/h5-10,13-14H,4H2,1-3H3/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3561 kcal/mol

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

Topological Properties
Globularity: 0.194506	Sterimol/B1: 2.3706	Sterimol/B2: 2.84569	Sterimol/B3: 4.04865
Sterimol/B4: 6.7543	Sterimol/L: 12.1707

Surface and Volume Properties
Accessible surface: 410.242	Positive charged surface: 286.706	Negative charged surface: 123.536	Volume: 213.75
Hydrophobic surface: 332.306	Hydrophilic surface: 77.936

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.