MMsINC Database Search


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MMsINC code: MMs01946910

Type: Neutral
Formula: C₂₃H₂₆N₂O₅

SMILES:

O(C)c1c(cccc1OC)CN(C(=O)c1[nH]c2cc(OC)c(OC)cc2c1)CC=C

InChI:

InChI=1/C23H26N2O5/c1-6-10-25(14-15-8-7-9-19(27-2)22(15)30-5)23(26)18-11-16-12-20(28-3)21(29-4)13-17(16)24-18/h6-9,11-13,24H,1,10,14H2,2-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.251 kcal/mol

Physical Properties
Molecular Weight: 410.47 g/mol	logS: -4.33349	SlogP: 4.2971	Reactive groups: 0

Topological Properties
Globularity: 0.160021	Sterimol/B1: 2.43847	Sterimol/B2: 3.92216	Sterimol/B3: 5.82196
Sterimol/B4: 11.9009	Sterimol/L: 15.557

Surface and Volume Properties
Accessible surface: 668.776	Positive charged surface: 491.089	Negative charged surface: 172.637	Volume: 395.5
Hydrophobic surface: 556.424	Hydrophilic surface: 112.352

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.