MMsINC Database Search


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MMsINC code: MMs02404467

Type: Neutral
Formula: C₁₀H₁₄N+

SMILES:

[NH+]1(C)C(C1C)c1ccccc1

InChI:

InChI=1/C10H13N/c1-8-10(11(8)2)9-6-4-3-5-7-9/h3-8,10H,1-2H3/p+1/t8-,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6733 kcal/mol

Physical Properties
Molecular Weight: 148.229 g/mol	logS: -1.70799	SlogP: 0.74	Reactive groups: 1

Topological Properties
Globularity: 0.174085	Sterimol/B1: 2.31352	Sterimol/B2: 2.51556	Sterimol/B3: 4.37788
Sterimol/B4: 5.50145	Sterimol/L: 10.1249

Surface and Volume Properties
Accessible surface: 360.359	Positive charged surface: 268.45	Negative charged surface: 91.9094	Volume: 173.5
Hydrophobic surface: 313.774	Hydrophilic surface: 46.585

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs02404468
NCID-ZINC04775901