MMsINC Database Search


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MMsINC code: MMs00587940

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(C)c1ccc(cc1)CNC(=O)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3622 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.82321	SlogP: 3.20002	Reactive groups: 0

Topological Properties
Globularity: 0.0483332	Sterimol/B1: 3.22182	Sterimol/B2: 4.01514	Sterimol/B3: 4.28957
Sterimol/B4: 4.64752	Sterimol/L: 17.3926

Surface and Volume Properties
Accessible surface: 525.156	Positive charged surface: 332.626	Negative charged surface: 192.53	Volume: 261.875
Hydrophobic surface: 467.342	Hydrophilic surface: 57.814

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.