MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02086930

Type: Neutral
Formula: C₁₅H₂₃N₃O₄

SMILES:

O(CC)c1ccc(NC(=O)CC(NCCCN)C(O)=O)cc1

InChI:

InChI=1/C15H23N3O4/c1-2-22-12-6-4-11(5-7-12)18-14(19)10-13(15(20)21)17-9-3-8-16/h4-7,13,17H,2-3,8-10,16H2,1H3,(H,18,19)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4453 kcal/mol

Physical Properties
Molecular Weight: 309.366 g/mol	logS: -1.50239	SlogP: 0.8055	Reactive groups: 0

Topological Properties
Globularity: 0.0246992	Sterimol/B1: 2.5738	Sterimol/B2: 3.10054	Sterimol/B3: 4.35754
Sterimol/B4: 7.34143	Sterimol/L: 17.2807

Surface and Volume Properties
Accessible surface: 606.396	Positive charged surface: 439.063	Negative charged surface: 167.333	Volume: 302.625
Hydrophobic surface: 373.888	Hydrophilic surface: 232.508

Pharmacophoric Properties
Hydrogen bond donors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02086931
IFLAB-ZINC05257845