MMsINC Database Search


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MMsINC code: MMs01612698

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

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

InChI:

InChI=1/C20H22N2O2/c1-3-18(4-2)22-20(23)14-24-19-11-9-17(10-12-19)16-7-5-15(13-21)6-8-16/h5-12,18H,3-4,14H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0701 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -5.4431	SlogP: 3.90888	Reactive groups: 0

Topological Properties
Globularity: 0.0312918	Sterimol/B1: 2.3684	Sterimol/B2: 2.39887	Sterimol/B3: 4.82027
Sterimol/B4: 6.46126	Sterimol/L: 20.8276

Surface and Volume Properties
Accessible surface: 615.249	Positive charged surface: 363.441	Negative charged surface: 242.916	Volume: 331.625
Hydrophobic surface: 459.194	Hydrophilic surface: 156.055

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.