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MMsINC code: MMs01359617

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(CC(=O)NC1CCCCC1)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C21H22N2O2/c22-14-16-6-8-17(9-7-16)18-10-12-20(13-11-18)25-15-21(24)23-19-4-2-1-3-5-19/h6-13,19H,1-5,15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8385 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.85628	SlogP: 4.05298	Reactive groups: 0

Topological Properties
Globularity: 0.0172876	Sterimol/B1: 2.49201	Sterimol/B2: 3.08813	Sterimol/B3: 3.53127
Sterimol/B4: 5.87602	Sterimol/L: 22.7295

Surface and Volume Properties
Accessible surface: 635.51	Positive charged surface: 384.401	Negative charged surface: 240.038	Volume: 336.75
Hydrophobic surface: 505.841	Hydrophilic surface: 129.669

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.