MMsINC Database Search


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MMsINC code: MMs02125806

Type: Neutral
Formula: C₉H₂₁N₃

SMILES:

N1C(CCCC1CCN)CCN

InChI:

InChI=1/C9H21N3/c10-6-4-8-2-1-3-9(12-8)5-7-11/h8-9,12H,1-7,10-11H2/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.15857 kcal/mol

Physical Properties
Molecular Weight: 171.288 g/mol	logS: 0.10211	SlogP: 0.1947	Reactive groups: 0

Topological Properties
Globularity: 0.200904	Sterimol/B1: 2.43612	Sterimol/B2: 2.47439	Sterimol/B3: 4.14111
Sterimol/B4: 7.44712	Sterimol/L: 10.7468

Surface and Volume Properties
Accessible surface: 399.527	Positive charged surface: 340.114	Negative charged surface: 59.4124	Volume: 191.625
Hydrophobic surface: 249.63	Hydrophilic surface: 149.897

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

MMs02125807
LOPAC-ZINC03644410