MMsINC Database Search


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MMsINC code: MMs01082052

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C)c1ccc(cc1)CC(=O)Nc1cc(NC(=O)C)ccc1

InChI:

InChI=1/C17H18N2O3/c1-12(20)18-14-4-3-5-15(11-14)19-17(21)10-13-6-8-16(22-2)9-7-13/h3-9,11H,10H2,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.931 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.67617	SlogP: 2.83477	Reactive groups: 0

Topological Properties
Globularity: 0.0365179	Sterimol/B1: 3.65258	Sterimol/B2: 3.81719	Sterimol/B3: 3.90086
Sterimol/B4: 4.9092	Sterimol/L: 19.7172

Surface and Volume Properties
Accessible surface: 572.365	Positive charged surface: 382.014	Negative charged surface: 190.351	Volume: 293.5
Hydrophobic surface: 472.606	Hydrophilic surface: 99.759

Pharmacophoric Properties
Hydrogen bond donors: 2	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.