MMsINC Database Search


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

MMsINC code: MMs00418474

Type: Neutral
Formula: C₁₅H₃₁N₃O

SMILES:

O=C(N1CCCCC1C)CNCCCN(CC)CC

InChI:

InChI=1/C15H31N3O/c1-4-17(5-2)11-8-10-16-13-15(19)18-12-7-6-9-14(18)3/h14,16H,4-13H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0135 kcal/mol

Physical Properties
Molecular Weight: 269.433 g/mol	logS: -1.2595	SlogP: 1.7089	Reactive groups: 0

Topological Properties
Globularity: 0.0461104	Sterimol/B1: 2.49972	Sterimol/B2: 3.25107	Sterimol/B3: 4.18178
Sterimol/B4: 6.10166	Sterimol/L: 17.084

Surface and Volume Properties
Accessible surface: 580.53	Positive charged surface: 473.997	Negative charged surface: 106.532	Volume: 301.75
Hydrophobic surface: 478.119	Hydrophilic surface: 102.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00418475
ASINEX-ZINC04969439