MMsINC Database Search


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MMsINC code: MMs00119944

Type: Neutral
Formula: C₁₂H₁₉NO

SMILES:

Oc1c(cc(N)cc1C(C)C)C(C)C

InChI:

InChI=1/C12H19NO/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)14/h5-8,14H,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2201 kcal/mol

Physical Properties
Molecular Weight: 193.29 g/mol	logS: -3.12563	SlogP: 3.2212	Reactive groups: 0

Topological Properties
Globularity: 0.160391	Sterimol/B1: 2.38634	Sterimol/B2: 3.50403	Sterimol/B3: 4.85809
Sterimol/B4: 5.74221	Sterimol/L: 11.4754

Surface and Volume Properties
Accessible surface: 432.741	Positive charged surface: 311.519	Negative charged surface: 121.221	Volume: 214.375
Hydrophobic surface: 257.822	Hydrophilic surface: 174.919

Pharmacophoric Properties
Hydrogen bond donors: 2	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.