MMsINC Database Search


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MMsINC code: MMs02657533

Type: Neutral
Formula: C₈H₁₃N₂+

SMILES:

[n+]1(ccc(N(C)C)cc1)C

InChI:

InChI=1/C8H13N2/c1-9(2)8-4-6-10(3)7-5-8/h4-7H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7446 kcal/mol

Physical Properties
Molecular Weight: 137.206 g/mol	logS: 0.07623	SlogP: 0.9363	Reactive groups: 0

Topological Properties
Globularity: 0.0316664	Sterimol/B1: 2.51325	Sterimol/B2: 2.51418	Sterimol/B3: 3.62994
Sterimol/B4: 3.63032	Sterimol/L: 10.7307

Surface and Volume Properties
Accessible surface: 346.156	Positive charged surface: 317.862	Negative charged surface: 28.2932	Volume: 157.25
Hydrophobic surface: 286.526	Hydrophilic surface: 59.63

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.