MMsINC Database Search


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MMsINC code: MMs02258048

Type: Neutral
Formula: C₁₂H₂₉N₃

SMILES:

N(C(CC)C)CCNCCNC(CC)C

InChI:

InChI=1/C12H29N3/c1-5-11(3)14-9-7-13-8-10-15-12(4)6-2/h11-15H,5-10H2,1-4H3/t11-,12-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.389 kcal/mol

Physical Properties
Molecular Weight: 215.385 g/mol	logS: -0.60374	SlogP: 1.3522	Reactive groups: 0

Topological Properties
Globularity: 0.0404999	Sterimol/B1: 2.14195	Sterimol/B2: 2.29964	Sterimol/B3: 3.57196
Sterimol/B4: 5.59162	Sterimol/L: 16.905

Surface and Volume Properties
Accessible surface: 540.677	Positive charged surface: 434.532	Negative charged surface: 106.144	Volume: 262.75
Hydrophobic surface: 414.695	Hydrophilic surface: 125.982

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

MMs02258050
NCID-ZINC01605922