MMsINC Database Search


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MMsINC code: MMs02251476

Type: Neutral
Formula: C₁₁H₁₃N₂+

SMILES:

[n+]1(c2c(ncc1)cccc2)CCC

InChI:

InChI=1/C11H13N2/c1-2-8-13-9-7-12-10-5-3-4-6-11(10)13/h3-7,9H,2,8H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1521 kcal/mol

Physical Properties
Molecular Weight: 173.239 g/mol	logS: -1.08268	SlogP: 2.1987	Reactive groups: 0

Topological Properties
Globularity: 0.0644289	Sterimol/B1: 2.46488	Sterimol/B2: 3.10051	Sterimol/B3: 3.8043
Sterimol/B4: 6.12927	Sterimol/L: 11.3541

Surface and Volume Properties
Accessible surface: 381.433	Positive charged surface: 274.078	Negative charged surface: 107.356	Volume: 183.25
Hydrophobic surface: 311.198	Hydrophilic surface: 70.235

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.