MMsINC Database Search


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MMsINC code: MMs02400370

Type: Neutral
Formula: C₁₀H₂₀N+

SMILES:

[NH3+]C1C2C(CCC1)CCCC2

InChI:

InChI=1/C10H19N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h8-10H,1-7,11H2/p+1/t8-,9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.324 kcal/mol

Physical Properties
Molecular Weight: 154.277 g/mol	logS: -2.37404	SlogP: 1.5872	Reactive groups: 0

Topological Properties
Globularity: 0.243355	Sterimol/B1: 2.69332	Sterimol/B2: 3.58989	Sterimol/B3: 3.75087
Sterimol/B4: 4.37211	Sterimol/L: 9.90285

Surface and Volume Properties
Accessible surface: 355.483	Positive charged surface: 312.414	Negative charged surface: 43.0694	Volume: 178.25
Hydrophobic surface: 295.195	Hydrophilic surface: 60.288

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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

MMs02400371
NCID-ZINC04748455