MMsINC Database Search


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MMsINC code: MMs02970893

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(CCCCCOc1ncnc2c1cccc2)c1c(OC)cccc1OC

InChI:

InChI=1/C21H24N2O4/c1-24-18-11-8-12-19(25-2)20(18)26-13-6-3-7-14-27-21-16-9-4-5-10-17(16)22-15-23-21/h4-5,8-12,15H,3,6-7,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5811 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -5.04685	SlogP: 4.2751	Reactive groups: 0

Topological Properties
Globularity: 0.0466927	Sterimol/B1: 2.35182	Sterimol/B2: 4.29275	Sterimol/B3: 5.40483
Sterimol/B4: 9.50675	Sterimol/L: 21.0525

Surface and Volume Properties
Accessible surface: 696.597	Positive charged surface: 526.127	Negative charged surface: 164.934	Volume: 363.5
Hydrophobic surface: 609.972	Hydrophilic surface: 86.625

Pharmacophoric Properties
Hydrogen bond donors: 0	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.