MMsINC Database Search


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MMsINC code: MMs00014982

Type: Neutral
Formula: C₁₀H₁₅NO

SMILES:

Oc1ccc(cc1N)C(C)(C)C

InChI:

InChI=1/C10H15NO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1787 kcal/mol

Physical Properties
Molecular Weight: 165.236 g/mol	logS: -2.76339	SlogP: 2.2719	Reactive groups: 0

Topological Properties
Globularity: 0.136611	Sterimol/B1: 3.0187	Sterimol/B2: 3.60346	Sterimol/B3: 3.64175
Sterimol/B4: 5.13267	Sterimol/L: 10.6377

Surface and Volume Properties
Accessible surface: 375.871	Positive charged surface: 255.252	Negative charged surface: 120.618	Volume: 176.25
Hydrophobic surface: 218.507	Hydrophilic surface: 157.364

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.