MMsINC Database Search


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MMsINC code: MMs02210160

Type: Neutral
Formula: C₂₀H₃₂N₂O₄

SMILES:

O(C(=O)N(NC(=O)C(O)(CCCCC)CCCCC)c1ccccc1)C

InChI:

InChI=1/C20H32N2O4/c1-4-6-11-15-20(25,16-12-7-5-2)18(23)21-22(19(24)26-3)17-13-9-8-10-14-17/h8-10,13-14,25H,4-7,11-12,15-16H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1717 kcal/mol

Physical Properties
Molecular Weight: 364.486 g/mol	logS: -5.78903	SlogP: 4.1823	Reactive groups: 0

Topological Properties
Globularity: 0.147425	Sterimol/B1: 4.17136	Sterimol/B2: 4.58618	Sterimol/B3: 5.03714
Sterimol/B4: 10.2896	Sterimol/L: 16.233

Surface and Volume Properties
Accessible surface: 692.595	Positive charged surface: 499.16	Negative charged surface: 193.435	Volume: 378.75
Hydrophobic surface: 569.71	Hydrophilic surface: 122.885

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.