MMsINC Database Search


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MMsINC code: MMs00000777

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C(=O)CC(N)c1ccccc1C(C)C)CC

InChI:

InChI=1/C14H21NO2/c1-4-17-14(16)9-13(15)12-8-6-5-7-11(12)10(2)3/h5-8,10,13H,4,9,15H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.635 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.17146	SlogP: 2.8585	Reactive groups: 1

Topological Properties
Globularity: 0.109324	Sterimol/B1: 2.30515	Sterimol/B2: 4.31655	Sterimol/B3: 4.58724
Sterimol/B4: 5.23498	Sterimol/L: 14.6014

Surface and Volume Properties
Accessible surface: 485.568	Positive charged surface: 320.043	Negative charged surface: 165.525	Volume: 249.875
Hydrophobic surface: 351.531	Hydrophilic surface: 134.037

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

MMs00000778
ACDBLOCKS-ZINC02553914