MMsINC Database Search


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MMsINC code: MMs00257125

Type: Neutral
Formula: C₂₀H₂₆N₂O₅

SMILES:

O(C(=O)c1cnc2c(cc(cc2)C(OCC)=O)c1NCCCCCO)CC

InChI:

InChI=1/C20H26N2O5/c1-3-26-19(24)14-8-9-17-15(12-14)18(21-10-6-5-7-11-23)16(13-22-17)20(25)27-4-2/h8-9,12-13,23H,3-7,10-11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.069 kcal/mol

Physical Properties
Molecular Weight: 374.437 g/mol	logS: -3.59053	SlogP: 3.1627	Reactive groups: 0

Topological Properties
Globularity: 0.0373608	Sterimol/B1: 2.91642	Sterimol/B2: 3.10174	Sterimol/B3: 6.05596
Sterimol/B4: 8.99352	Sterimol/L: 18.871

Surface and Volume Properties
Accessible surface: 703.846	Positive charged surface: 525.152	Negative charged surface: 173.852	Volume: 365.5
Hydrophobic surface: 505.598	Hydrophilic surface: 198.248

Pharmacophoric Properties
Hydrogen bond donors: 2	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.