MMsINC Database Search


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MMsINC code: MMs00748195

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(CCNC(=O)C(=O)Nc1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C17H18N2O3/c1-13-6-5-7-14(12-13)19-17(21)16(20)18-10-11-22-15-8-3-2-4-9-15/h2-9,12H,10-11H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1198 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.07818	SlogP: 2.12872	Reactive groups: 0

Topological Properties
Globularity: 0.0473875	Sterimol/B1: 2.51277	Sterimol/B2: 3.84585	Sterimol/B3: 5.07582
Sterimol/B4: 5.13389	Sterimol/L: 18.8613

Surface and Volume Properties
Accessible surface: 583.268	Positive charged surface: 356.702	Negative charged surface: 226.566	Volume: 292.875
Hydrophobic surface: 482.017	Hydrophilic surface: 101.251

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.