MMsINC Database Search


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MMsINC code: MMs02309762

Type: Neutral
Formula: C₁₃H₂₆N+

SMILES:

[NH3+]C1CCCCC1CC1CCCCC1

InChI:

InChI=1/C13H25N/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h11-13H,1-10,14H2/p+1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.8229 kcal/mol

Physical Properties
Molecular Weight: 196.358 g/mol	logS: -3.9197	SlogP: 2.7575	Reactive groups: 0

Topological Properties
Globularity: 0.166032	Sterimol/B1: 3.28006	Sterimol/B2: 3.29099	Sterimol/B3: 4.12215
Sterimol/B4: 4.31845	Sterimol/L: 12.9755

Surface and Volume Properties
Accessible surface: 435.574	Positive charged surface: 375.605	Negative charged surface: 59.9689	Volume: 232.25
Hydrophobic surface: 389.354	Hydrophilic surface: 46.22

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

MMs02309763
NCID-ZINC01674027