MMsINC Database Search


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MMsINC code: MMs00986716

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(CCCC(=O)Nc1cc(ccc1)CC)C1=CC(=O)N(c2c1cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2449 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.26487	SlogP: 4.00177	Reactive groups: 0

Topological Properties
Globularity: 0.0116988	Sterimol/B1: 2.84824	Sterimol/B2: 3.36852	Sterimol/B3: 3.8378
Sterimol/B4: 6.55646	Sterimol/L: 21.2809

Surface and Volume Properties
Accessible surface: 677.033	Positive charged surface: 454.364	Negative charged surface: 222.669	Volume: 362.25
Hydrophobic surface: 568.241	Hydrophilic surface: 108.792

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.