MMsINC Database Search


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MMsINC code: MMs00330974

Type: Neutral
Formula: C₂₁H₂₆N₂O₆

SMILES:

O1CCN(CC1)c1ccc(NCc2cc(OC)c(OC)cc2OC)cc1C(O)=O

InChI:

InChI=1/C21H26N2O6/c1-26-18-12-20(28-3)19(27-2)10-14(18)13-22-15-4-5-17(16(11-15)21(24)25)23-6-8-29-9-7-23/h4-5,10-12,22H,6-9,13H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.939 kcal/mol

Physical Properties
Molecular Weight: 402.447 g/mol	logS: -3.28867	SlogP: 3.1257	Reactive groups: 0

Topological Properties
Globularity: 0.0712489	Sterimol/B1: 2.31873	Sterimol/B2: 3.65548	Sterimol/B3: 5.48473
Sterimol/B4: 9.38378	Sterimol/L: 19.2745

Surface and Volume Properties
Accessible surface: 694.687	Positive charged surface: 571.619	Negative charged surface: 123.068	Volume: 380.5
Hydrophobic surface: 553.811	Hydrophilic surface: 140.876

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.