MMsINC Database Search


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MMsINC code: MMs02965800

Type: Neutral
Formula: C₂₀H₂₉N₃O₅

SMILES:

O(CC)c1cc2c(NC(=O)N(CCC(=O)NCCCCC)C2=O)cc1OCC

InChI:

InChI=1/C20H29N3O5/c1-4-7-8-10-21-18(24)9-11-23-19(25)14-12-16(27-5-2)17(28-6-3)13-15(14)22-20(23)26/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)=26.3254 kcal/mol

Physical Properties
Molecular Weight: 391.468 g/mol	logS: -4.201	SlogP: 3.1682	Reactive groups: 0

Topological Properties
Globularity: 0.0328923	Sterimol/B1: 2.89881	Sterimol/B2: 4.81558	Sterimol/B3: 5.36598
Sterimol/B4: 6.22776	Sterimol/L: 22.9848

Surface and Volume Properties
Accessible surface: 736.061	Positive charged surface: 544.278	Negative charged surface: 191.783	Volume: 381.5
Hydrophobic surface: 514.064	Hydrophilic surface: 221.997

Pharmacophoric Properties
Hydrogen bond donors: 2	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.