MMsINC Database Search


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MMsINC code: MMs02793557

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)N)c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H18N2O2/c1-11(2)12-3-5-14(6-4-12)17(21)19-15-9-7-13(8-10-15)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)=74.8963 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -5.11135	SlogP: 3.1612	Reactive groups: 0

Topological Properties
Globularity: 0.0281769	Sterimol/B1: 2.08517	Sterimol/B2: 3.77317	Sterimol/B3: 4.18359
Sterimol/B4: 4.83027	Sterimol/L: 18.0931

Surface and Volume Properties
Accessible surface: 543.295	Positive charged surface: 321.016	Negative charged surface: 222.28	Volume: 282
Hydrophobic surface: 363.957	Hydrophilic surface: 179.338

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.