MMsINC Database Search


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MMsINC code: MMs00119678

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(C(C(=O)Nc1ccc(cc1)CC#N)c1ccccc1)C

InChI:

InChI=1/C17H16N2O2/c1-21-16(14-5-3-2-4-6-14)17(20)19-15-9-7-13(8-10-15)11-12-18/h2-10,16H,11H2,1H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6831 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.90991	SlogP: 3.17435	Reactive groups: 0

Topological Properties
Globularity: 0.128678	Sterimol/B1: 2.08897	Sterimol/B2: 3.57779	Sterimol/B3: 4.29641
Sterimol/B4: 8.65473	Sterimol/L: 14.1068

Surface and Volume Properties
Accessible surface: 550.604	Positive charged surface: 340.115	Negative charged surface: 210.489	Volume: 282.375
Hydrophobic surface: 443.591	Hydrophilic surface: 107.013

Pharmacophoric Properties
Hydrogen bond donors: 1	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.