MMsINC Database Search


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MMsINC code: MMs03538856

Type: Neutral
Formula: C₁₅H₂₁N₃O₅

SMILES:

Oc1ccc(cc1)C(=O)NCC(=O)NC(CCCCN)C(O)=O

InChI:

InChI=1/C15H21N3O5/c16-8-2-1-3-12(15(22)23)18-13(20)9-17-14(21)10-4-6-11(19)7-5-10/h4-7,12,19H,1-3,8-9,16H2,(H,17,21)(H,18,20)(H,22,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9542 kcal/mol

Physical Properties
Molecular Weight: 323.349 g/mol	logS: -1.63414	SlogP: -0.1796	Reactive groups: 0

Topological Properties
Globularity: 0.0516189	Sterimol/B1: 2.84051	Sterimol/B2: 3.91809	Sterimol/B3: 4.84282
Sterimol/B4: 7.37325	Sterimol/L: 18.8314

Surface and Volume Properties
Accessible surface: 607.38	Positive charged surface: 406.671	Negative charged surface: 200.709	Volume: 301.125
Hydrophobic surface: 321.461	Hydrophilic surface: 285.919

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.