MMsINC Database Search


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MMsINC code: MMs00986658

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(CCCC(=O)Nc1ccc(cc1)CC)C1=CC(=O)N(c2c1cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1646 kcal/mol

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

Topological Properties
Globularity: 0.0125848	Sterimol/B1: 2.3806	Sterimol/B2: 3.89804	Sterimol/B3: 4.9892
Sterimol/B4: 5.40451	Sterimol/L: 21.6961

Surface and Volume Properties
Accessible surface: 675.038	Positive charged surface: 451.862	Negative charged surface: 223.176	Volume: 362.25
Hydrophobic surface: 564.642	Hydrophilic surface: 110.396

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.