MMsINC Database Search


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MMsINC code: MMs00781868

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

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

InChI:

InChI=1/C17H18N2O2/c1-3-16(20)18-14-9-7-13(8-10-14)17(21)19-15-6-4-5-12(2)11-15/h4-11H,3H2,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9483 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -4.24001	SlogP: 3.59582	Reactive groups: 0

Topological Properties
Globularity: 0.0130556	Sterimol/B1: 2.519	Sterimol/B2: 2.54007	Sterimol/B3: 2.77852
Sterimol/B4: 6.26705	Sterimol/L: 18.3474

Surface and Volume Properties
Accessible surface: 555.105	Positive charged surface: 336.523	Negative charged surface: 218.581	Volume: 283
Hydrophobic surface: 452.516	Hydrophilic surface: 102.589

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.