MMsINC Database Search


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MMsINC code: MMs00175961

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

o1c(ccc1COc1ccc(cc1OC)CCC)C(=O)NCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2505 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -5.31828	SlogP: 4.67747	Reactive groups: 0

Topological Properties
Globularity: 0.0769495	Sterimol/B1: 3.13724	Sterimol/B2: 5.08544	Sterimol/B3: 6.64679
Sterimol/B4: 6.91458	Sterimol/L: 19.9039

Surface and Volume Properties
Accessible surface: 725.488	Positive charged surface: 509.245	Negative charged surface: 216.243	Volume: 375
Hydrophobic surface: 604.575	Hydrophilic surface: 120.913

Pharmacophoric Properties
Hydrogen bond donors: 1	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.