MMsINC Database Search


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MMsINC code: MMs02314557

Type: Neutral
Formula: C₇H₁₁N₂+

SMILES:

[n+]1(N)ccccc1CC

InChI:

InChI=1/C7H11N2/c1-2-7-5-3-4-6-9(7)8/h3-6H,2,8H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5614 kcal/mol

Physical Properties
Molecular Weight: 123.179 g/mol	logS: -0.59744	SlogP: 0.25027	Reactive groups: 0

Topological Properties
Globularity: 0.104854	Sterimol/B1: 2.18248	Sterimol/B2: 3.36118	Sterimol/B3: 3.4836
Sterimol/B4: 4.75687	Sterimol/L: 10.0168

Surface and Volume Properties
Accessible surface: 313.819	Positive charged surface: 219.774	Negative charged surface: 94.0445	Volume: 134.375
Hydrophobic surface: 220.084	Hydrophilic surface: 93.735

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