MMsINC Database Search


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MMsINC code: MMs01123556

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

o1cc(cc1)C(=O)N1CCCCC1C(=O)NCc1ccccc1

InChI:

InChI=1/C18H20N2O3/c21-17(19-12-14-6-2-1-3-7-14)16-8-4-5-10-20(16)18(22)15-9-11-23-13-15/h1-3,6-7,9,11,13,16H,4-5,8,10,12H2,(H,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9667 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.71829	SlogP: 2.8571	Reactive groups: 0

Topological Properties
Globularity: 0.090923	Sterimol/B1: 2.48603	Sterimol/B2: 4.8275	Sterimol/B3: 5.71355
Sterimol/B4: 5.91843	Sterimol/L: 14.5197

Surface and Volume Properties
Accessible surface: 561.997	Positive charged surface: 337.749	Negative charged surface: 224.248	Volume: 305
Hydrophobic surface: 496.452	Hydrophilic surface: 65.545

Pharmacophoric Properties
Hydrogen bond donors: 1	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.