MMsINC Database Search


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MMsINC code: MMs01927688

Type: Neutral
Formula: C₂₃H₂₆N₂O₄

SMILES:

O(C)c1ccccc1N(CC1=Cc2cc(OC)ccc2NC1=O)C(=O)CC(C)C

InChI:

InChI=1/C23H26N2O4/c1-15(2)11-22(26)25(20-7-5-6-8-21(20)29-4)14-17-12-16-13-18(28-3)9-10-19(16)24-23(17)27/h5-10,12-13,15H,11,14H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.522 kcal/mol

Physical Properties
Molecular Weight: 394.471 g/mol	logS: -5.45555	SlogP: 4.1186	Reactive groups: 0

Topological Properties
Globularity: 0.139471	Sterimol/B1: 2.92074	Sterimol/B2: 3.81316	Sterimol/B3: 5.96103
Sterimol/B4: 7.83636	Sterimol/L: 17.0858

Surface and Volume Properties
Accessible surface: 639.411	Positive charged surface: 458.232	Negative charged surface: 181.179	Volume: 388.125
Hydrophobic surface: 520.332	Hydrophilic surface: 119.079

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.