MMsINC Database Search


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MMsINC code: MMs03508033

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

OC1CC(C)C(NC(=O)Nc2ccccc2)CC1

InChI:

InChI=1/C14H20N2O2/c1-10-9-12(17)7-8-13(10)16-14(18)15-11-5-3-2-4-6-11/h2-6,10,12-13,17H,7-9H2,1H3,(H2,15,16,18)/t10-,12+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1796 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -2.38334	SlogP: 2.3576	Reactive groups: 0

Topological Properties
Globularity: 0.0954502	Sterimol/B1: 2.14963	Sterimol/B2: 3.6559	Sterimol/B3: 4.11211
Sterimol/B4: 6.75415	Sterimol/L: 14.8998

Surface and Volume Properties
Accessible surface: 489.782	Positive charged surface: 333.851	Negative charged surface: 155.931	Volume: 250.875
Hydrophobic surface: 378.765	Hydrophilic surface: 111.017

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.