MMsINC Database Search


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MMsINC code: MMs03521224

Type: Neutral
Formula: C₁₀H₁₄N+

SMILES:

[N+]1(CC1c1ccccc1)(C)C

InChI:

InChI=1/C10H14N/c1-11(2)8-10(11)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/q+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5199 kcal/mol

Physical Properties
Molecular Weight: 148.229 g/mol	logS: -1.27479	SlogP: 1.9132	Reactive groups: 1

Topological Properties
Globularity: 0.158885	Sterimol/B1: 3.11405	Sterimol/B2: 3.26182	Sterimol/B3: 3.87911
Sterimol/B4: 4.29312	Sterimol/L: 11.0034

Surface and Volume Properties
Accessible surface: 355.31	Positive charged surface: 276.247	Negative charged surface: 79.0629	Volume: 171.125
Hydrophobic surface: 314.73	Hydrophilic surface: 40.58

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: no related molecules available.