MMsINC Database Search


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MMsINC code: MMs01625359

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

Oc1cc(ccc1C(=O)NCc1ccc(cc1)C)C

InChI:

InChI=1/C16H17NO2/c1-11-3-6-13(7-4-11)10-17-16(19)14-8-5-12(2)9-15(14)18/h3-9,18H,10H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8722 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.8848	SlogP: 3.20544	Reactive groups: 0

Topological Properties
Globularity: 0.0485755	Sterimol/B1: 2.79382	Sterimol/B2: 3.56879	Sterimol/B3: 3.73372
Sterimol/B4: 5.93064	Sterimol/L: 16.5062

Surface and Volume Properties
Accessible surface: 524.959	Positive charged surface: 316.952	Negative charged surface: 208.007	Volume: 260.375
Hydrophobic surface: 439.564	Hydrophilic surface: 85.395

Pharmacophoric Properties
Hydrogen bond donors: 2	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.