MMsINC Database Search


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MMsINC code: MMs02004510

Type: Neutral
Formula: C₂₀H₂₃N₃O₅

SMILES:

O1CCN(CC1)C(=O)C(=O)c1c2c(n(c1)CC(=O)N1CCOCC1)cccc2

InChI:

InChI=1/C20H23N3O5/c24-18(21-5-9-27-10-6-21)14-23-13-16(15-3-1-2-4-17(15)23)19(25)20(26)22-7-11-28-12-8-22/h1-4,13H,5-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.977 kcal/mol

Physical Properties
Molecular Weight: 385.42 g/mol	logS: -2.58982	SlogP: 0.808	Reactive groups: 0

Topological Properties
Globularity: 0.0673587	Sterimol/B1: 2.44784	Sterimol/B2: 3.51828	Sterimol/B3: 3.67582
Sterimol/B4: 10.0625	Sterimol/L: 16.2624

Surface and Volume Properties
Accessible surface: 639.107	Positive charged surface: 479.115	Negative charged surface: 154.407	Volume: 357.125
Hydrophobic surface: 534.665	Hydrophilic surface: 104.442

Pharmacophoric Properties
Hydrogen bond donors: 0	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.