MMsINC Database Search


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MMsINC code: MMs03441360

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O(Cc1ccccc1)c1cc(ccc1)CNCC(O)C

InChI:

InChI=1/C17H21NO2/c1-14(19)11-18-12-16-8-5-9-17(10-16)20-13-15-6-3-2-4-7-15/h2-10,14,18-19H,11-13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0914 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -3.06833	SlogP: 3.2688	Reactive groups: 0

Topological Properties
Globularity: 0.0509547	Sterimol/B1: 2.8829	Sterimol/B2: 3.45508	Sterimol/B3: 3.56468
Sterimol/B4: 6.95722	Sterimol/L: 17.6136

Surface and Volume Properties
Accessible surface: 576.782	Positive charged surface: 375.481	Negative charged surface: 201.301	Volume: 287.25
Hydrophobic surface: 483.92	Hydrophilic surface: 92.862

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03441361
PUBCHEM-ZINC05911933