MMsINC Database Search


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MMsINC code: MMs00139697

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

o1cccc1CNC(=O)Cn1cc(c2c1cccc2)C(=O)CC

InChI:

InChI=1/C18H18N2O3/c1-2-17(21)15-11-20(16-8-4-3-7-14(15)16)12-18(22)19-10-13-6-5-9-23-13/h3-9,11H,2,10,12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.801 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.77487	SlogP: 3.6762	Reactive groups: 0

Topological Properties
Globularity: 0.0341248	Sterimol/B1: 2.56582	Sterimol/B2: 2.8116	Sterimol/B3: 3.56902
Sterimol/B4: 9.15513	Sterimol/L: 17.4178

Surface and Volume Properties
Accessible surface: 586.02	Positive charged surface: 340.041	Negative charged surface: 240.276	Volume: 302
Hydrophobic surface: 469.029	Hydrophilic surface: 116.991

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.