MMsINC Database Search


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MMsINC code: MMs02260659

Type: Neutral
Formula: C₁₀H₁₃N₂+

SMILES:

[n+]12c(n(C)c(C)c1C)cccc2

InChI:

InChI=1/C10H13N2/c1-8-9(2)12-7-5-4-6-10(12)11(8)3/h4-7H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0639 kcal/mol

Physical Properties
Molecular Weight: 161.228 g/mol	logS: -2.10369	SlogP: 1.73984	Reactive groups: 0

Topological Properties
Globularity: 0.038862	Sterimol/B1: 2.51223	Sterimol/B2: 2.51868	Sterimol/B3: 4.60439
Sterimol/B4: 4.62082	Sterimol/L: 10.4192

Surface and Volume Properties
Accessible surface: 367.824	Positive charged surface: 271.384	Negative charged surface: 96.4407	Volume: 177.875
Hydrophobic surface: 319.101	Hydrophilic surface: 48.723

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

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.