MMsINC Database Search


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MMsINC code: MMs02544761

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(C(=O)c1cc(ccc1)-c1ccc(N)cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8776 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -4.56829	SlogP: 3.501	Reactive groups: 0

Topological Properties
Globularity: 0.0239384	Sterimol/B1: 2.48465	Sterimol/B2: 4.15919	Sterimol/B3: 4.17408
Sterimol/B4: 5.33763	Sterimol/L: 16.7138

Surface and Volume Properties
Accessible surface: 523.117	Positive charged surface: 303.08	Negative charged surface: 208.176	Volume: 260.375
Hydrophobic surface: 387.696	Hydrophilic surface: 135.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.