MMsINC Database Search


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MMsINC code: MMs01765201

Type: Neutral
Formula: C₂₃H₂₆N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)N(CC1=Cc2cc(ccc2NC1=O)C)CCC

InChI:

InChI=1/C23H26N2O4/c1-5-10-25(23(27)16-7-9-20(28-3)21(13-16)29-4)14-18-12-17-11-15(2)6-8-19(17)24-22(18)26/h6-9,11-13H,5,10,14H2,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.521 kcal/mol

Physical Properties
Molecular Weight: 394.471 g/mol	logS: -5.16292	SlogP: 3.90012	Reactive groups: 0

Topological Properties
Globularity: 0.0721839	Sterimol/B1: 2.26601	Sterimol/B2: 3.53533	Sterimol/B3: 4.45749
Sterimol/B4: 10.8771	Sterimol/L: 17.9462

Surface and Volume Properties
Accessible surface: 682.16	Positive charged surface: 480.038	Negative charged surface: 202.122	Volume: 386.125
Hydrophobic surface: 556.769	Hydrophilic surface: 125.391

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.