MMsINC Database Search


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MMsINC code: MMs02965842

Type: Neutral
Formula: C₂₀H₂₉N₃O₅

SMILES:

O(CC)c1cc2c(NC(=O)N(CCC(=O)NCCC(C)C)C2=O)cc1OCC

InChI:

InChI=1/C20H29N3O5/c1-5-27-16-11-14-15(12-17(16)28-6-2)22-20(26)23(19(14)25)10-8-18(24)21-9-7-13(3)4/h11-13H,5-10H2,1-4H3,(H,21,24)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.154 kcal/mol

Physical Properties
Molecular Weight: 391.468 g/mol	logS: -4.201	SlogP: 3.0241	Reactive groups: 0

Topological Properties
Globularity: 0.0345814	Sterimol/B1: 2.47856	Sterimol/B2: 3.56322	Sterimol/B3: 4.03329
Sterimol/B4: 9.15712	Sterimol/L: 21.9378

Surface and Volume Properties
Accessible surface: 728.078	Positive charged surface: 526.415	Negative charged surface: 201.663	Volume: 381.375
Hydrophobic surface: 487.475	Hydrophilic surface: 240.603

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.