MMsINC Database Search


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MMsINC code: MMs03193304

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

o1cccc1C(=O)Nc1ccc(cc1)C(=O)N1CCC(CC1)C

InChI:

InChI=1/C18H20N2O3/c1-13-8-10-20(11-9-13)18(22)14-4-6-15(7-5-14)19-17(21)16-3-2-12-23-16/h2-7,12-13H,8-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.194 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.41595	SlogP: 3.404	Reactive groups: 0

Topological Properties
Globularity: 0.0327054	Sterimol/B1: 2.50852	Sterimol/B2: 2.56812	Sterimol/B3: 4.32007
Sterimol/B4: 6.06704	Sterimol/L: 19.1269

Surface and Volume Properties
Accessible surface: 570.012	Positive charged surface: 353.631	Negative charged surface: 216.381	Volume: 302.875
Hydrophobic surface: 462.333	Hydrophilic surface: 107.679

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.