MMsINC Database Search


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MMsINC code: MMs02694329

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)Nc1cccnc1

InChI:

InChI=1/C16H18N2O3/c1-3-20-14-8-7-12(10-15(14)21-4-2)16(19)18-13-6-5-9-17-11-13/h5-11H,3-4H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8719 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.85191	SlogP: 3.1313	Reactive groups: 0

Topological Properties
Globularity: 0.0181608	Sterimol/B1: 2.5307	Sterimol/B2: 2.57958	Sterimol/B3: 2.808
Sterimol/B4: 8.88106	Sterimol/L: 16.8894

Surface and Volume Properties
Accessible surface: 560.834	Positive charged surface: 396.631	Negative charged surface: 164.203	Volume: 281.125
Hydrophobic surface: 449.676	Hydrophilic surface: 111.158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.