MMsINC Database Search


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MMsINC code: MMs03448069

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O1CC(N=C1c1ccc(cc1)C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4955 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -3.13856	SlogP: 2.55042	Reactive groups: 0

Topological Properties
Globularity: 0.06728	Sterimol/B1: 3.4329	Sterimol/B2: 3.5055	Sterimol/B3: 3.57765
Sterimol/B4: 4.04777	Sterimol/L: 13.2358

Surface and Volume Properties
Accessible surface: 424.817	Positive charged surface: 280.596	Negative charged surface: 144.221	Volume: 204.125
Hydrophobic surface: 370.501	Hydrophilic surface: 54.316

Pharmacophoric Properties
Hydrogen bond donors: 0	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.