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MMsINC code: MMs01378445

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

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

InChI:

InChI=1/C20H22N2O2/c1-14(2)15(3)22-20(23)13-24-19-10-8-18(9-11-19)17-6-4-16(12-21)5-7-17/h4-11,14-15H,13H2,1-3H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7106 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -5.4431	SlogP: 3.76478	Reactive groups: 0

Topological Properties
Globularity: 0.0240145	Sterimol/B1: 3.4988	Sterimol/B2: 3.75896	Sterimol/B3: 3.97549
Sterimol/B4: 4.65871	Sterimol/L: 21.9027

Surface and Volume Properties
Accessible surface: 623.586	Positive charged surface: 353.765	Negative charged surface: 259.871	Volume: 332
Hydrophobic surface: 438.796	Hydrophilic surface: 184.79

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.