MMsINC Database Search


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MMsINC code: MMs00320470

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C)c1cc(ccc1)C(=O)N(CC1=Cc2cc(ccc2NC1=O)C)CCCO

InChI:

InChI=1/C22H24N2O4/c1-15-7-8-20-17(11-15)12-18(21(26)23-20)14-24(9-4-10-25)22(27)16-5-3-6-19(13-16)28-2/h3,5-8,11-13,25H,4,9-10,14H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2355 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.58279	SlogP: 2.86392	Reactive groups: 0

Topological Properties
Globularity: 0.0654365	Sterimol/B1: 3.92214	Sterimol/B2: 3.93227	Sterimol/B3: 3.98508
Sterimol/B4: 7.4594	Sterimol/L: 18.3761

Surface and Volume Properties
Accessible surface: 648.364	Positive charged surface: 437.313	Negative charged surface: 211.051	Volume: 366
Hydrophobic surface: 507.028	Hydrophilic surface: 141.336

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.