MMsINC Database Search


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MMsINC code: MMs03355947

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

Oc1ccccc1\C=N\C(C)(C)C

InChI:

InChI=1/C11H15NO/c1-11(2,3)12-8-9-6-4-5-7-10(9)13/h4-8,13H,1-3H3/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8214 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.10544	SlogP: 2.6096	Reactive groups: 0

Topological Properties
Globularity: 0.0905101	Sterimol/B1: 2.33624	Sterimol/B2: 3.18839	Sterimol/B3: 4.4818
Sterimol/B4: 4.90463	Sterimol/L: 12.3428

Surface and Volume Properties
Accessible surface: 403.59	Positive charged surface: 261.6	Negative charged surface: 141.989	Volume: 194.25
Hydrophobic surface: 307.936	Hydrophilic surface: 95.654

Pharmacophoric Properties
Hydrogen bond donors: 1	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.