MMsINC Database Search


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MMsINC code: MMs02616582

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

OC(=O)CC(N)Cc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C14H21NO2/c1-14(2,3)11-6-4-10(5-7-11)8-12(15)9-13(16)17/h4-7,12H,8-9,15H2,1-3H3,(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9539 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.00861	SlogP: 2.32857	Reactive groups: 0

Topological Properties
Globularity: 0.0905513	Sterimol/B1: 2.4844	Sterimol/B2: 2.93778	Sterimol/B3: 4.33275
Sterimol/B4: 4.69752	Sterimol/L: 15.2493

Surface and Volume Properties
Accessible surface: 480.586	Positive charged surface: 316.492	Negative charged surface: 164.094	Volume: 250.5
Hydrophobic surface: 294.434	Hydrophilic surface: 186.152

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.