MMsINC Database Search


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MMsINC code: MMs00553059

Type: Neutral
Formula: C₁₃H₃₁N₃

SMILES:

N(CCC)(CCNCCC)CCNCCC

InChI:

InChI=1/C13H31N3/c1-4-7-14-9-12-16(11-6-3)13-10-15-8-5-2/h14-15H,4-13H2,1-3H3


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0867 kcal/mol

Physical Properties
Molecular Weight: 229.412 g/mol	logS: -0.60925	SlogP: 1.6976	Reactive groups: 0

Topological Properties
Globularity: 0.0428448	Sterimol/B1: 2.53501	Sterimol/B2: 2.64275	Sterimol/B3: 3.56764
Sterimol/B4: 9.43511	Sterimol/L: 17.4691

Surface and Volume Properties
Accessible surface: 579.856	Positive charged surface: 482.477	Negative charged surface: 97.3782	Volume: 280.25
Hydrophobic surface: 472.724	Hydrophilic surface: 107.132

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00553060
CHEMBLOCK-ZINC04480167