MMsINC Database Search


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MMsINC code: MMs00345408

Type: Neutral
Formula: C₁₅H₁₉N₃O₅

SMILES:

O(C(=O)CCC(=O)NNC(=O)CCC(=O)Nc1ccccc1)C

InChI:

InChI=1/C15H19N3O5/c1-23-15(22)10-9-14(21)18-17-13(20)8-7-12(19)16-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,16,19)(H,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.786 kcal/mol

Physical Properties
Molecular Weight: 321.333 g/mol	logS: -1.97988	SlogP: 0.5059	Reactive groups: 1

Topological Properties
Globularity: 0.00848883	Sterimol/B1: 2.60113	Sterimol/B2: 2.88805	Sterimol/B3: 3.70007
Sterimol/B4: 4.0202	Sterimol/L: 23.0852

Surface and Volume Properties
Accessible surface: 619.133	Positive charged surface: 417.987	Negative charged surface: 201.146	Volume: 298
Hydrophobic surface: 425.687	Hydrophilic surface: 193.446

Pharmacophoric Properties
Hydrogen bond donors: 3	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.