MMsINC Database Search


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MMsINC code: MMs00842993

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O1CC(=O)N(c2c1cccc2)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H18N2O3/c1-13(14-7-3-2-4-8-14)19-17(21)11-20-15-9-5-6-10-16(15)23-12-18(20)22/h2-10,13H,11-12H2,1H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7069 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.94788	SlogP: 2.3849	Reactive groups: 0

Topological Properties
Globularity: 0.0890921	Sterimol/B1: 2.60528	Sterimol/B2: 2.61967	Sterimol/B3: 4.92351
Sterimol/B4: 7.34586	Sterimol/L: 15.555

Surface and Volume Properties
Accessible surface: 560.427	Positive charged surface: 333.661	Negative charged surface: 226.766	Volume: 299.5
Hydrophobic surface: 461.028	Hydrophilic surface: 99.399

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