MMsINC Database Search


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MMsINC code: MMs00986740

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(CCCC(=O)Nc1ccccc1CC)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C22H24N2O3/c1-3-16-9-4-6-11-18(16)23-21(25)13-8-14-27-20-15-22(26)24(2)19-12-7-5-10-17(19)20/h4-7,9-12,15H,3,8,13-14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5472 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.95142	SlogP: 4.00177	Reactive groups: 0

Topological Properties
Globularity: 0.0130864	Sterimol/B1: 2.51766	Sterimol/B2: 2.55456	Sterimol/B3: 3.41543
Sterimol/B4: 7.86401	Sterimol/L: 19.2907

Surface and Volume Properties
Accessible surface: 662.39	Positive charged surface: 436.85	Negative charged surface: 225.54	Volume: 362.625
Hydrophobic surface: 569.707	Hydrophilic surface: 92.683

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.