MMsINC Database Search


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MMsINC code: MMs03322627

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(CCCCC)c1ccc(cc1)C=1NC(=O)C(=CC=1)C#N

InChI:

InChI=1/C17H18N2O2/c1-2-3-4-11-21-15-8-5-13(6-9-15)16-10-7-14(12-18)17(20)19-16/h5-10H,2-4,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6494 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -4.7538	SlogP: 3.17628	Reactive groups: 0

Topological Properties
Globularity: 0.00839251	Sterimol/B1: 2.37544	Sterimol/B2: 2.37785	Sterimol/B3: 3.16476
Sterimol/B4: 5.53248	Sterimol/L: 20.8579

Surface and Volume Properties
Accessible surface: 562.602	Positive charged surface: 337.703	Negative charged surface: 224.899	Volume: 283.75
Hydrophobic surface: 397.023	Hydrophilic surface: 165.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.