MMsINC Database Search


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MMsINC code: MMs03387190

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(CC)c1ccc(cc1)/C(/NO)=C/C\C=C(/NO)\c1ccc(OCC)cc1

InChI:

InChI=1/C21H26N2O4/c1-3-26-18-12-8-16(9-13-18)20(22-24)6-5-7-21(23-25)17-10-14-19(15-11-17)27-4-2/h6-15,22-25H,3-5H2,1-2H3/b20-6-,21-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.755 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -3.89568	SlogP: 4.2137	Reactive groups: 0

Topological Properties
Globularity: 0.0969254	Sterimol/B1: 2.16849	Sterimol/B2: 3.4772	Sterimol/B3: 6.81022
Sterimol/B4: 10.0567	Sterimol/L: 20.4262

Surface and Volume Properties
Accessible surface: 714.952	Positive charged surface: 483.726	Negative charged surface: 231.226	Volume: 370.625
Hydrophobic surface: 488.71	Hydrophilic surface: 226.242

Pharmacophoric Properties
Hydrogen bond donors: 4	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.