MMsINC Database Search


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MMsINC code: MMs01963104

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O1c2c3CN(COc3ccc2-c2c(cccc2)C1=O)CCCN1CCCC1=O

InChI:

InChI=1/C22H22N2O4/c25-20-7-3-11-24(20)12-4-10-23-13-18-19(27-14-23)9-8-16-15-5-1-2-6-17(15)22(26)28-21(16)18/h1-2,5-6,8-9H,3-4,7,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0843 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -4.96861	SlogP: 3.317	Reactive groups: 0

Topological Properties
Globularity: 0.0312595	Sterimol/B1: 3.14676	Sterimol/B2: 4.33034	Sterimol/B3: 4.60453
Sterimol/B4: 5.21362	Sterimol/L: 20.225

Surface and Volume Properties
Accessible surface: 642.884	Positive charged surface: 418.516	Negative charged surface: 213.676	Volume: 356.625
Hydrophobic surface: 518.348	Hydrophilic surface: 124.536

Pharmacophoric Properties
Hydrogen bond donors: 0	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.