MMsINC Database Search


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MMsINC code: MMs01050560

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(C)c1ccccc1NC(=O)CN1c2c(CCC1=O)cccc2

InChI:

InChI=1/C18H18N2O3/c1-23-16-9-5-3-7-14(16)19-17(21)12-20-15-8-4-2-6-13(15)10-11-18(20)22/h2-9H,10-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0805 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.59358	SlogP: 2.61307	Reactive groups: 0

Topological Properties
Globularity: 0.111436	Sterimol/B1: 3.36566	Sterimol/B2: 3.52205	Sterimol/B3: 4.28336
Sterimol/B4: 6.54546	Sterimol/L: 14.4055

Surface and Volume Properties
Accessible surface: 557.822	Positive charged surface: 365.368	Negative charged surface: 192.454	Volume: 298.625
Hydrophobic surface: 481.959	Hydrophilic surface: 75.863

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.