MMsINC Database Search


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MMsINC code: MMs02216503

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(Nc1ccc(cc1)C)C(C)(C)C

InChI:

InChI=1/C12H17NO/c1-9-5-7-10(8-6-9)13-11(14)12(2,3)4/h5-8H,1-4H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1783 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.67356	SlogP: 2.97962	Reactive groups: 0

Topological Properties
Globularity: 0.0689517	Sterimol/B1: 3.16619	Sterimol/B2: 3.33112	Sterimol/B3: 3.50847
Sterimol/B4: 4.27787	Sterimol/L: 13.2158

Surface and Volume Properties
Accessible surface: 431.31	Positive charged surface: 271.926	Negative charged surface: 159.384	Volume: 207.375
Hydrophobic surface: 353.379	Hydrophilic surface: 77.931

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.