MMsINC Database Search


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MMsINC code: MMs00803012

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C(C)C)c1cc(ccc1)C(=O)NCC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6479 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.96656	SlogP: 2.8596	Reactive groups: 0

Topological Properties
Globularity: 0.0324828	Sterimol/B1: 2.69034	Sterimol/B2: 3.08624	Sterimol/B3: 3.52161
Sterimol/B4: 4.99298	Sterimol/L: 16.8043

Surface and Volume Properties
Accessible surface: 506.356	Positive charged surface: 336.449	Negative charged surface: 169.907	Volume: 252.875
Hydrophobic surface: 377.444	Hydrophilic surface: 128.912

Pharmacophoric Properties
Hydrogen bond donors: 1	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.