MMsINC Database Search


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MMsINC code: MMs02300647

Type: Neutral
Formula: C₈H₁₆N+

SMILES:

[NH3+]C1C2CC(CC2)C1C

InChI:

InChI=1/C8H15N/c1-5-6-2-3-7(4-6)8(5)9/h5-8H,2-4,9H2,1H3/p+1/t5-,6+,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5256 kcal/mol

Physical Properties
Molecular Weight: 126.223 g/mol	logS: -1.03015	SlogP: 0.6629	Reactive groups: 0

Topological Properties
Globularity: 0.425048	Sterimol/B1: 2.9999	Sterimol/B2: 3.40487	Sterimol/B3: 3.511
Sterimol/B4: 4.99553	Sterimol/L: 8.96784

Surface and Volume Properties
Accessible surface: 317.076	Positive charged surface: 263.96	Negative charged surface: 53.1159	Volume: 147.25
Hydrophobic surface: 240.359	Hydrophilic surface: 76.717

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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

MMs02300648
NCID-ZINC01664394