MMsINC Database Search


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MMsINC code: MMs03232888

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=CN(C(C(C)C)c1ccccc1)C

InChI:

InChI=1/C12H17NO/c1-10(2)12(13(3)9-14)11-7-5-4-6-8-11/h4-10,12H,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1414 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.05205	SlogP: 2.5674	Reactive groups: 0

Topological Properties
Globularity: 0.328886	Sterimol/B1: 2.28812	Sterimol/B2: 3.1575	Sterimol/B3: 3.87544
Sterimol/B4: 7.52719	Sterimol/L: 10.714

Surface and Volume Properties
Accessible surface: 392.52	Positive charged surface: 266.999	Negative charged surface: 125.521	Volume: 206.25
Hydrophobic surface: 305.938	Hydrophilic surface: 86.582

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.