MMsINC Database Search


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MMsINC code: MMs00245431

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(CC)c1ccccc1C(=O)N(CC1=Cc2cc(ccc2NC1=O)C)CCO

InChI:

InChI=1/C22H24N2O4/c1-3-28-20-7-5-4-6-18(20)22(27)24(10-11-25)14-17-13-16-12-15(2)8-9-19(16)23-21(17)26/h4-9,12-13,25H,3,10-11,14H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.169 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.70823	SlogP: 2.86392	Reactive groups: 0

Topological Properties
Globularity: 0.137914	Sterimol/B1: 2.15929	Sterimol/B2: 4.20897	Sterimol/B3: 6.00803
Sterimol/B4: 7.60336	Sterimol/L: 18.2143

Surface and Volume Properties
Accessible surface: 662.38	Positive charged surface: 444.169	Negative charged surface: 218.211	Volume: 369.75
Hydrophobic surface: 518.994	Hydrophilic surface: 143.386

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.