MMsINC Database Search


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MMsINC code: MMs01505507

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)Nc1ccc(cc1)C(=O)N(CC)CC

InChI:

InChI=1/C22H24N2O4/c1-4-24(5-2)22(26)15-6-8-17(9-7-15)23-21(25)12-16-14-28-20-13-18(27-3)10-11-19(16)20/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.028 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -5.60661	SlogP: 4.10457	Reactive groups: 0

Topological Properties
Globularity: 0.0816933	Sterimol/B1: 2.32861	Sterimol/B2: 3.76854	Sterimol/B3: 6.28167
Sterimol/B4: 7.13415	Sterimol/L: 18.2116

Surface and Volume Properties
Accessible surface: 677.205	Positive charged surface: 446.858	Negative charged surface: 226.266	Volume: 372.375
Hydrophobic surface: 549.098	Hydrophilic surface: 128.107

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.