MMsINC Database Search


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MMsINC code: MMs03065676

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O(C)c1cc(C)c(cc1)C(N)C1CC1

InChI:

InChI=1/C12H17NO/c1-8-7-10(14-2)5-6-11(8)12(13)9-3-4-9/h5-7,9,12H,3-4,13H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8816 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.20281	SlogP: 2.50892	Reactive groups: 0

Topological Properties
Globularity: 0.0911827	Sterimol/B1: 2.38088	Sterimol/B2: 2.70496	Sterimol/B3: 3.76993
Sterimol/B4: 6.1915	Sterimol/L: 13.0601

Surface and Volume Properties
Accessible surface: 420.035	Positive charged surface: 305.425	Negative charged surface: 114.61	Volume: 207.75
Hydrophobic surface: 328.912	Hydrophilic surface: 91.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.