MMsINC Database Search


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MMsINC code: MMs01672184

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)CN2CCCc3c2cccc3)cc1)C

InChI:

InChI=1/C19H20N2O3/c1-24-19(23)15-8-10-16(11-9-15)20-18(22)13-21-12-4-6-14-5-2-3-7-17(14)21/h2-3,5,7-11H,4,6,12-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.211 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.07609	SlogP: 2.86447	Reactive groups: 0

Topological Properties
Globularity: 0.0385181	Sterimol/B1: 3.62529	Sterimol/B2: 3.79095	Sterimol/B3: 4.50127
Sterimol/B4: 5.1381	Sterimol/L: 19.4979

Surface and Volume Properties
Accessible surface: 586.902	Positive charged surface: 399.816	Negative charged surface: 187.086	Volume: 313.875
Hydrophobic surface: 500.424	Hydrophilic surface: 86.478

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.