MMsINC Database Search


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MMsINC code: MMs02265141

Type: Neutral
Formula: C₁₀H₂₂N+

SMILES:

[NH3+]C1CC(CCC1C)C(C)C

InChI:

InChI=1/C10H21N/c1-7(2)9-5-4-8(3)10(11)6-9/h7-10H,4-6,11H2,1-3H3/p+1/t8-,9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2461 kcal/mol

Physical Properties
Molecular Weight: 156.293 g/mol	logS: -2.47608	SlogP: 1.6891	Reactive groups: 0

Topological Properties
Globularity: 0.0982353	Sterimol/B1: 2.65883	Sterimol/B2: 3.12634	Sterimol/B3: 3.29864
Sterimol/B4: 4.94918	Sterimol/L: 11.4765

Surface and Volume Properties
Accessible surface: 388.345	Positive charged surface: 324.782	Negative charged surface: 63.5627	Volume: 192
Hydrophobic surface: 275.15	Hydrophilic surface: 113.195

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

MMs02265142
NCID-ZINC01615482