MMsINC Database Search


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MMsINC code: MMs02823510

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

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

InChI:

InChI=1/C14H21NO2/c1-10-5-7-12(8-6-10)9-14(3,4)17-13(16)11(2)15/h5-8,11H,9,15H2,1-4H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4392 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.97499	SlogP: 2.20649	Reactive groups: 0

Topological Properties
Globularity: 0.152377	Sterimol/B1: 2.60611	Sterimol/B2: 3.25154	Sterimol/B3: 3.97788
Sterimol/B4: 6.60201	Sterimol/L: 13.2307

Surface and Volume Properties
Accessible surface: 485.096	Positive charged surface: 320.949	Negative charged surface: 164.147	Volume: 250.875
Hydrophobic surface: 361.224	Hydrophilic surface: 123.872

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.