MMsINC Database Search


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MMsINC code: MMs01459668

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(C(=O)c1ccccc1Nc1ccccc1)CC(=O)N1CCCC1

InChI:

InChI=1/C19H20N2O3/c22-18(21-12-6-7-13-21)14-24-19(23)16-10-4-5-11-17(16)20-15-8-2-1-3-9-15/h1-5,8-11,20H,6-7,12-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.863 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.00589	SlogP: 3.2094	Reactive groups: 0

Topological Properties
Globularity: 0.0727591	Sterimol/B1: 2.636	Sterimol/B2: 3.05828	Sterimol/B3: 4.74749
Sterimol/B4: 9.63898	Sterimol/L: 15.596

Surface and Volume Properties
Accessible surface: 597.394	Positive charged surface: 397.414	Negative charged surface: 199.98	Volume: 318.5
Hydrophobic surface: 521.246	Hydrophilic surface: 76.148

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.