MMsINC Database Search


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MMsINC code: MMs01643693

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(=O)\C(=C/c1ccc(cc1)C(C)C)\C#N)CC

InChI:

InChI=1/C22H24N2O3/c1-6-27-22(26)19-14(4)20(24-15(19)5)21(25)18(12-23)11-16-7-9-17(10-8-16)13(2)3/h7-11,13,24H,6H2,1-5H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6774 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.63377	SlogP: 4.72152	Reactive groups: 1

Topological Properties
Globularity: 0.0308374	Sterimol/B1: 2.08451	Sterimol/B2: 4.62811	Sterimol/B3: 4.64265
Sterimol/B4: 5.07307	Sterimol/L: 21.4483

Surface and Volume Properties
Accessible surface: 681.034	Positive charged surface: 409.736	Negative charged surface: 271.298	Volume: 368.75
Hydrophobic surface: 498.146	Hydrophilic surface: 182.888

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.