MMsINC Database Search


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MMsINC code: MMs02431660

Type: Neutral
Formula: C₈H₁₆N+

SMILES:

[NH3+]C1(C2CC(C1)CC2)C

InChI:

InChI=1/C8H15N/c1-8(9)5-6-2-3-7(8)4-6/h6-7H,2-5,9H2,1H3/p+1/t6-,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3601 kcal/mol

Physical Properties
Molecular Weight: 126.223 g/mol	logS: -1.15559	SlogP: 0.807	Reactive groups: 0

Topological Properties
Globularity: 0.433967	Sterimol/B1: 2.21433	Sterimol/B2: 3.41234	Sterimol/B3: 3.73851
Sterimol/B4: 5.18383	Sterimol/L: 8.58941

Surface and Volume Properties
Accessible surface: 309.917	Positive charged surface: 253.918	Negative charged surface: 55.9995	Volume: 146
Hydrophobic surface: 241.235	Hydrophilic surface: 68.682

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

MMs02431661
NCID-ZINC05046178