MMsINC Database Search


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MMsINC code: MMs01821413

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(CCCCCOc1ccc(cc1)C(NO)=C)c1ccc(cc1)C(NO)=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.14 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -3.94547	SlogP: 4.2137	Reactive groups: 1

Topological Properties
Globularity: 0.00349056	Sterimol/B1: 2.37364	Sterimol/B2: 2.37712	Sterimol/B3: 4.57357
Sterimol/B4: 5.03724	Sterimol/L: 24.3981

Surface and Volume Properties
Accessible surface: 713.741	Positive charged surface: 433.224	Negative charged surface: 280.517	Volume: 369.5
Hydrophobic surface: 481.868	Hydrophilic surface: 231.873

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.