MMsINC Database Search


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MMsINC code: MMs02697263

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C(C)C)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5684 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.31179	SlogP: 2.825	Reactive groups: 0

Topological Properties
Globularity: 0.0222458	Sterimol/B1: 2.45126	Sterimol/B2: 3.78279	Sterimol/B3: 3.93477
Sterimol/B4: 6.01298	Sterimol/L: 16.8291

Surface and Volume Properties
Accessible surface: 552.009	Positive charged surface: 333.5	Negative charged surface: 218.509	Volume: 289.625
Hydrophobic surface: 382.892	Hydrophilic surface: 169.117

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.