MMsINC Database Search


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MMsINC code: MMs00090255

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

Oc1ccc(NC=2CC(CC(=O)C=2)(C)C)cc1

InChI:

InChI=1/C14H17NO2/c1-14(2)8-11(7-13(17)9-14)15-10-3-5-12(16)6-4-10/h3-7,15-16H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0423 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -2.867	SlogP: 3.0771	Reactive groups: 1

Topological Properties
Globularity: 0.138594	Sterimol/B1: 2.27648	Sterimol/B2: 2.88976	Sterimol/B3: 5.07086
Sterimol/B4: 5.78491	Sterimol/L: 12.913

Surface and Volume Properties
Accessible surface: 452.813	Positive charged surface: 283.879	Negative charged surface: 168.934	Volume: 234.625
Hydrophobic surface: 303.822	Hydrophilic surface: 148.991

Pharmacophoric Properties
Hydrogen bond donors: 2	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.