MMsINC Database Search


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MMsINC code: MMs01636645

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(CCCC)c1ccc(cc1)C(=O)N(CC(=O)Nc1cc(OC)ccc1)C

InChI:

InChI=1/C21H26N2O4/c1-4-5-13-27-18-11-9-16(10-12-18)21(25)23(2)15-20(24)22-17-7-6-8-19(14-17)26-3/h6-12,14H,4-5,13,15H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.169 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -4.56641	SlogP: 3.5848	Reactive groups: 0

Topological Properties
Globularity: 0.0311294	Sterimol/B1: 2.87019	Sterimol/B2: 3.67243	Sterimol/B3: 4.19159
Sterimol/B4: 7.63959	Sterimol/L: 22.341

Surface and Volume Properties
Accessible surface: 700.575	Positive charged surface: 498.983	Negative charged surface: 201.591	Volume: 369
Hydrophobic surface: 586.088	Hydrophilic surface: 114.487

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.