MMsINC Database Search


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MMsINC code: MMs00291728

Type: Neutral
Formula: C₁₂H₂₅N₃

SMILES:

N1CCCCC1CCN1CCN(CC1)C

InChI:

InChI=1/C12H25N3/c1-14-8-10-15(11-9-14)7-5-12-4-2-3-6-13-12/h12-13H,2-11H2,1H3/t12-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9075 kcal/mol

Physical Properties
Molecular Weight: 211.353 g/mol	logS: -0.25802	SlogP: 0.766	Reactive groups: 0

Topological Properties
Globularity: 0.0736715	Sterimol/B1: 2.90779	Sterimol/B2: 3.34458	Sterimol/B3: 3.80542
Sterimol/B4: 4.24227	Sterimol/L: 15.1597

Surface and Volume Properties
Accessible surface: 467.102	Positive charged surface: 436.588	Negative charged surface: 30.514	Volume: 240.5
Hydrophobic surface: 447.537	Hydrophilic surface: 19.565

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

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Ions/Tautomers related molecules

MMs00291730
ASINEX-ZINC03882655