MMsINC Database Search


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MMsINC code: MMs01436103

Type: Neutral
Formula: C₂₁H₂₀N₂O₆

SMILES:

O(CC)c1ccccc1C(=O)NCC(OCCN1C(=O)c2c(cccc2)C1=O)=O

InChI:

InChI=1/C21H20N2O6/c1-2-28-17-10-6-5-9-16(17)19(25)22-13-18(24)29-12-11-23-20(26)14-7-3-4-8-15(14)21(23)27/h3-10H,2,11-13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0183 kcal/mol

Physical Properties
Molecular Weight: 396.399 g/mol	logS: -4.66096	SlogP: 1.6545	Reactive groups: 1

Topological Properties
Globularity: 0.0607251	Sterimol/B1: 2.35513	Sterimol/B2: 3.06886	Sterimol/B3: 5.14884
Sterimol/B4: 8.2467	Sterimol/L: 17.5853

Surface and Volume Properties
Accessible surface: 690.057	Positive charged surface: 431.516	Negative charged surface: 258.541	Volume: 363.125
Hydrophobic surface: 520.829	Hydrophilic surface: 169.228

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.