MMsINC Database Search


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MMsINC code: MMs03176395

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C1CC(Cc2ncc(cc12)C)(C)C

InChI:

InChI=1/C12H15NO/c1-8-4-9-10(13-7-8)5-12(2,3)6-11(9)14/h4,7H,5-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9587 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -2.04304	SlogP: 2.54509	Reactive groups: 0

Topological Properties
Globularity: 0.106194	Sterimol/B1: 3.39612	Sterimol/B2: 3.43645	Sterimol/B3: 3.89948
Sterimol/B4: 4.35811	Sterimol/L: 12.1694

Surface and Volume Properties
Accessible surface: 391.171	Positive charged surface: 261.932	Negative charged surface: 129.24	Volume: 198.75
Hydrophobic surface: 308.373	Hydrophilic surface: 82.798

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.