MMsINC Database Search


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MMsINC code: MMs03267850

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(NCCC)c1cc(C)c(cc1)C

InChI:

InChI=1/C12H17NO/c1-4-7-13-12(14)11-6-5-9(2)10(3)8-11/h5-6,8H,4,7H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8117 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -3.00783	SlogP: 2.44324	Reactive groups: 0

Topological Properties
Globularity: 0.0182359	Sterimol/B1: 2.37534	Sterimol/B2: 2.51295	Sterimol/B3: 4.03046
Sterimol/B4: 4.09301	Sterimol/L: 14.5483

Surface and Volume Properties
Accessible surface: 438.397	Positive charged surface: 285.009	Negative charged surface: 153.388	Volume: 208.25
Hydrophobic surface: 374.318	Hydrophilic surface: 64.079

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.