MMsINC Database Search


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MMsINC code: MMs00053424

Type: Neutral
Formula: C₁₂H₂₇N₃

SMILES:

N1CCN(CC1)CCN(CCC)CCC

InChI:

InChI=1/C12H27N3/c1-3-7-14(8-4-2)11-12-15-9-5-13-6-10-15/h13H,3-12H2,1-2H3


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2351 kcal/mol

Physical Properties
Molecular Weight: 213.369 g/mol	logS: -0.36006	SlogP: 1.0136	Reactive groups: 0

Topological Properties
Globularity: 0.108592	Sterimol/B1: 2.4028	Sterimol/B2: 3.74893	Sterimol/B3: 3.88224
Sterimol/B4: 8.67721	Sterimol/L: 13.106

Surface and Volume Properties
Accessible surface: 505.943	Positive charged surface: 435.452	Negative charged surface: 70.4919	Volume: 249.375
Hydrophobic surface: 423.498	Hydrophilic surface: 82.445

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00053425
APOLLO-ZINC02556738