MMsINC Database Search


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MMsINC code: MMs01607178

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O(C(=O)c1c2CCCCCc2nc2c1cccc2)CC(=O)NC(=O)NCC

InChI:

InChI=1/C20H23N3O4/c1-2-21-20(26)23-17(24)12-27-19(25)18-13-8-4-3-5-10-15(13)22-16-11-7-6-9-14(16)18/h6-7,9,11H,2-5,8,10,12H2,1H3,(H2,21,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4941 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -4.68749	SlogP: 2.50614	Reactive groups: 0

Topological Properties
Globularity: 0.0432957	Sterimol/B1: 3.12934	Sterimol/B2: 4.28864	Sterimol/B3: 5.29774
Sterimol/B4: 7.37061	Sterimol/L: 18.5747

Surface and Volume Properties
Accessible surface: 645.737	Positive charged surface: 423.749	Negative charged surface: 217.342	Volume: 348.875
Hydrophobic surface: 469.612	Hydrophilic surface: 176.125

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.