MMsINC Database Search


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MMsINC code: MMs00251451

Type: Neutral
Formula: C₂₃H₂₆N₂O₄

SMILES:

O(C)c1cc2C=C(CN(Cc3ccc(cc3)C)C(=O)CC)C(=O)Nc2cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8761 kcal/mol

Physical Properties
Molecular Weight: 394.471 g/mol	logS: -4.84307	SlogP: 4.05292	Reactive groups: 0

Topological Properties
Globularity: 0.0505862	Sterimol/B1: 2.13403	Sterimol/B2: 2.66382	Sterimol/B3: 4.33617
Sterimol/B4: 10.6884	Sterimol/L: 18.9306

Surface and Volume Properties
Accessible surface: 685.206	Positive charged surface: 495.49	Negative charged surface: 189.716	Volume: 386
Hydrophobic surface: 574.829	Hydrophilic surface: 110.377

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.