MMsINC Database Search


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MMsINC code: MMs00712365

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C16H17NO2/c1-19-15-9-5-8-14(12-15)16(18)17-11-10-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9143 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.41076	SlogP: 2.66767	Reactive groups: 0

Topological Properties
Globularity: 0.0380053	Sterimol/B1: 2.73914	Sterimol/B2: 3.61718	Sterimol/B3: 3.61818
Sterimol/B4: 5.10449	Sterimol/L: 18.2384

Surface and Volume Properties
Accessible surface: 521.06	Positive charged surface: 328.484	Negative charged surface: 192.576	Volume: 260.875
Hydrophobic surface: 467.486	Hydrophilic surface: 53.574

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.