MMsINC Database Search


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

MMsINC code: MMs00418388

Type: Neutral
Formula: C₁₅H₃₁N₃O

SMILES:

O=C(N1CCC(CC1)C)C(NCCN(CC)CC)C

InChI:

InChI=1/C15H31N3O/c1-5-17(6-2)12-9-16-14(4)15(19)18-10-7-13(3)8-11-18/h13-14,16H,5-12H2,1-4H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2682 kcal/mol

Physical Properties
Molecular Weight: 269.433 g/mol	logS: -1.57295	SlogP: 1.5648	Reactive groups: 0

Topological Properties
Globularity: 0.0865112	Sterimol/B1: 2.3621	Sterimol/B2: 3.54963	Sterimol/B3: 5.77817
Sterimol/B4: 5.78086	Sterimol/L: 16.4368

Surface and Volume Properties
Accessible surface: 575.523	Positive charged surface: 450.767	Negative charged surface: 124.756	Volume: 300.625
Hydrophobic surface: 447.503	Hydrophilic surface: 128.02

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

MMs00418389
ASINEX-ZINC04969370