MMsINC Database Search


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MMsINC code: MMs01672751

Type: Neutral
Formula: C₂₀H₂₇N₃O₅

SMILES:

O=C1N(CC(=O)c2c(C(OCC)=O)c([nH]c2C)C)C(=O)NC12CCCCCC2

InChI:

InChI=1/C20H27N3O5/c1-4-28-17(25)16-13(3)21-12(2)15(16)14(24)11-23-18(26)20(22-19(23)27)9-7-5-6-8-10-20/h21H,4-11H2,1-3H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6004 kcal/mol

Physical Properties
Molecular Weight: 389.452 g/mol	logS: -3.89904	SlogP: 2.63574	Reactive groups: 0

Topological Properties
Globularity: 0.0740077	Sterimol/B1: 2.52001	Sterimol/B2: 3.03603	Sterimol/B3: 4.83744
Sterimol/B4: 10.3649	Sterimol/L: 16.8214

Surface and Volume Properties
Accessible surface: 648.241	Positive charged surface: 427.078	Negative charged surface: 221.164	Volume: 368.375
Hydrophobic surface: 473.553	Hydrophilic surface: 174.688

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.