MMsINC Database Search


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MMsINC code: MMs00056106

Type: Neutral
Formula: C₁₀H₁₄N+

SMILES:

[NH3+]C(C1CC1)c1ccccc1

InChI:

InChI=1/C10H13N/c11-10(9-6-7-9)8-4-2-1-3-5-8/h1-5,9-10H,6-7,11H2/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3166 kcal/mol

Physical Properties
Molecular Weight: 148.229 g/mol	logS: -1.65412	SlogP: 1.4751	Reactive groups: 0

Topological Properties
Globularity: 0.226786	Sterimol/B1: 3.12616	Sterimol/B2: 3.42503	Sterimol/B3: 3.65487
Sterimol/B4: 4.04616	Sterimol/L: 11.2791

Surface and Volume Properties
Accessible surface: 367.081	Positive charged surface: 251.627	Negative charged surface: 115.453	Volume: 171.25
Hydrophobic surface: 269.924	Hydrophilic surface: 97.157

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

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

MMs00056107
APOLLO-ZINC03739100