MMsINC Database Search


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MMsINC code: MMs00630094

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

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

InChI:

InChI=1/C17H16N2O2/c1-2-13-5-9-16(10-6-13)21-12-17(20)19-15-7-3-14(11-18)4-8-15/h3-10H,2,12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3665 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.77176	SlogP: 3.13815	Reactive groups: 0

Topological Properties
Globularity: 0.0195813	Sterimol/B1: 2.22528	Sterimol/B2: 3.82618	Sterimol/B3: 3.9181
Sterimol/B4: 3.91863	Sterimol/L: 20.2884

Surface and Volume Properties
Accessible surface: 559.137	Positive charged surface: 331.039	Negative charged surface: 228.098	Volume: 281
Hydrophobic surface: 403.102	Hydrophilic surface: 156.035

Pharmacophoric Properties
Hydrogen bond donors: 1	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.