MMsINC Database Search


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MMsINC code: MMs01397897

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

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

InChI:

InChI=1/C21H22N2O2/c1-4-23(14-16(2)3)21(24)15-25-20-11-9-19(10-12-20)18-7-5-17(13-22)6-8-18/h5-12H,2,4,14-15H2,1,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7899 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.11954	SlogP: 4.02868	Reactive groups: 0

Topological Properties
Globularity: 0.0350466	Sterimol/B1: 2.09795	Sterimol/B2: 2.5161	Sterimol/B3: 5.06823
Sterimol/B4: 6.89142	Sterimol/L: 20.7924

Surface and Volume Properties
Accessible surface: 630.748	Positive charged surface: 343.212	Negative charged surface: 277.179	Volume: 347
Hydrophobic surface: 457.753	Hydrophilic surface: 172.995

Pharmacophoric Properties
Hydrogen bond donors: 0	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.