MMsINC Database Search


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MMsINC code: MMs01734329

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(C(=O)c1cccnc1)CC=1C(CCC=1C)C(C)=C

InChI:

InChI=1/C16H19NO2/c1-11(2)14-7-6-12(3)15(14)10-19-16(18)13-5-4-8-17-9-13/h4-5,8-9,14H,1,6-7,10H2,2-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0003 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -3.42372	SlogP: 3.541	Reactive groups: 0

Topological Properties
Globularity: 0.132174	Sterimol/B1: 2.05916	Sterimol/B2: 3.57352	Sterimol/B3: 4.29449
Sterimol/B4: 7.86852	Sterimol/L: 14.2264

Surface and Volume Properties
Accessible surface: 512.211	Positive charged surface: 348.902	Negative charged surface: 163.309	Volume: 269.375
Hydrophobic surface: 421.984	Hydrophilic surface: 90.227

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.