MMsINC Database Search


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MMsINC code: MMs00657213

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C(C(=O)Nc1ccc(cc1)C(=O)N)C)c1ccccc1C

InChI:

InChI=1/C17H18N2O3/c1-11-5-3-4-6-15(11)22-12(2)17(21)19-14-9-7-13(8-10-14)16(18)20/h3-10,12H,1-2H3,(H2,18,20)(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2502 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.17149	SlogP: 2.49992	Reactive groups: 0

Topological Properties
Globularity: 0.0434196	Sterimol/B1: 2.10004	Sterimol/B2: 3.03675	Sterimol/B3: 4.02821
Sterimol/B4: 6.73446	Sterimol/L: 17.6386

Surface and Volume Properties
Accessible surface: 555.8	Positive charged surface: 329.363	Negative charged surface: 226.437	Volume: 289.75
Hydrophobic surface: 396.358	Hydrophilic surface: 159.442

Pharmacophoric Properties
Hydrogen bond donors: 2	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.