MMsINC Database Search


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MMsINC code: MMs00938870

Type: Neutral
Formula: C₂₀H₂₉N₃O₆

SMILES:

O(CC)c1cc2c(NC(=O)N(CCCC(=O)NCCCOC)C2=O)cc1OCC

InChI:

InChI=1/C20H29N3O6/c1-4-28-16-12-14-15(13-17(16)29-5-2)22-20(26)23(19(14)25)10-6-8-18(24)21-9-7-11-27-3/h12-13H,4-11H2,1-3H3,(H,21,24)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0358 kcal/mol

Physical Properties
Molecular Weight: 407.467 g/mol	logS: -3.18776	SlogP: 2.4046	Reactive groups: 0

Topological Properties
Globularity: 0.0417284	Sterimol/B1: 2.46364	Sterimol/B2: 4.00894	Sterimol/B3: 4.31005
Sterimol/B4: 9.22852	Sterimol/L: 24.092

Surface and Volume Properties
Accessible surface: 761.329	Positive charged surface: 585.869	Negative charged surface: 175.46	Volume: 388.375
Hydrophobic surface: 550.57	Hydrophilic surface: 210.759

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.