MMsINC Database Search


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MMsINC code: MMs01872501

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(C(=O)c1cnc2c(cc(cc2)C)c1Nc1cc(ccc1)C(OCC)=O)CC

InChI:

InChI=1/C22H22N2O4/c1-4-27-21(25)15-7-6-8-16(12-15)24-20-17-11-14(3)9-10-19(17)23-13-18(20)22(26)28-5-2/h6-13H,4-5H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.688 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.48554	SlogP: 4.64022	Reactive groups: 0

Topological Properties
Globularity: 0.0735578	Sterimol/B1: 3.88337	Sterimol/B2: 4.1554	Sterimol/B3: 7.74883
Sterimol/B4: 7.86637	Sterimol/L: 16.8236

Surface and Volume Properties
Accessible surface: 688.635	Positive charged surface: 460.881	Negative charged surface: 224.206	Volume: 367.75
Hydrophobic surface: 545.242	Hydrophilic surface: 143.393

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.