MMsINC Database Search


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MMsINC code: MMs03201562

Type: Neutral
Formula: C₁₂H₂₅N₃O₄

SMILES:

OC(=O)C(N)CCCCNCCCCC(N)C(O)=O

InChI:

InChI=1/C12H25N3O4/c13-9(11(16)17)5-1-3-7-15-8-4-2-6-10(14)12(18)19/h9-10,15H,1-8,13-14H2,(H,16,17)(H,18,19)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1928 kcal/mol

Physical Properties
Molecular Weight: 275.349 g/mol	logS: 0.0575	SlogP: -0.2596	Reactive groups: 0

Topological Properties
Globularity: 0.0330123	Sterimol/B1: 2.95904	Sterimol/B2: 3.36058	Sterimol/B3: 3.41456
Sterimol/B4: 3.52899	Sterimol/L: 19.7295

Surface and Volume Properties
Accessible surface: 572.572	Positive charged surface: 421.711	Negative charged surface: 150.861	Volume: 274.375
Hydrophobic surface: 264.906	Hydrophilic surface: 307.666

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03201563
PUBCHEM-ZINC05113209