MMsINC Database Search


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MMsINC code: MMs02878640

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(N)C(C(CC)C)c1ccccc1

InChI:

InChI=1/C12H17NO/c1-3-9(2)11(12(13)14)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H2,13,14)/t9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1963 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -3.4459	SlogP: 2.3016	Reactive groups: 0

Topological Properties
Globularity: 0.197033	Sterimol/B1: 3.20244	Sterimol/B2: 3.5628	Sterimol/B3: 4.10486
Sterimol/B4: 5.85401	Sterimol/L: 12.3504

Surface and Volume Properties
Accessible surface: 408.1	Positive charged surface: 265.81	Negative charged surface: 142.29	Volume: 206.25
Hydrophobic surface: 283.996	Hydrophilic surface: 124.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.