MMsINC Database Search


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MMsINC code: MMs02697780

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(NC(C)C)c1ccc(cc1C)C

InChI:

InChI=1/C12H17NO/c1-8(2)13-12(14)11-6-5-9(3)7-10(11)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)=43.1455 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -3.13327	SlogP: 2.44164	Reactive groups: 0

Topological Properties
Globularity: 0.0530611	Sterimol/B1: 3.0888	Sterimol/B2: 3.14789	Sterimol/B3: 3.31581
Sterimol/B4: 5.67533	Sterimol/L: 13.3776

Surface and Volume Properties
Accessible surface: 430.14	Positive charged surface: 281.412	Negative charged surface: 148.728	Volume: 208.875
Hydrophobic surface: 364.793	Hydrophilic surface: 65.347

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.