MMsINC Database Search


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MMsINC code: MMs00056108

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0929 kcal/mol

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

Topological Properties
Globularity: 0.164561	Sterimol/B1: 3.14323	Sterimol/B2: 3.36936	Sterimol/B3: 3.48487
Sterimol/B4: 4.19243	Sterimol/L: 11.0781

Surface and Volume Properties
Accessible surface: 363.79	Positive charged surface: 244.603	Negative charged surface: 119.187	Volume: 172
Hydrophobic surface: 278.122	Hydrophilic surface: 85.668

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

MMs00056109
APOLLO-ZINC03739101