MMsINC Database Search


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

MMsINC code: MMs00483420

Type: Neutral
Formula: C₁₂H₂₅N₃O₃

SMILES:

OC(=O)C(NC(=O)C(N)CCCCN)CC(C)C

InChI:

InChI=1/C12H25N3O3/c1-8(2)7-10(12(17)18)15-11(16)9(14)5-3-4-6-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0577 kcal/mol

Physical Properties
Molecular Weight: 259.35 g/mol	logS: -1.3064	SlogP: 0.0582	Reactive groups: 0

Topological Properties
Globularity: 0.117495	Sterimol/B1: 2.4135	Sterimol/B2: 2.53726	Sterimol/B3: 6.17964
Sterimol/B4: 6.87144	Sterimol/L: 15.8392

Surface and Volume Properties
Accessible surface: 540.688	Positive charged surface: 405.711	Negative charged surface: 134.977	Volume: 266.125
Hydrophobic surface: 268.224	Hydrophilic surface: 272.464

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00483421
BACHEM-ZINC02522658