MMsINC Database Search


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MMsINC code: MMs02357072

Type: Neutral
Formula: C₁₃H₁₅N₂+

SMILES:

[n+]1(ccn(C=C)c1C)Cc1ccccc1

InChI:

InChI=1/C13H15N2/c1-3-14-9-10-15(12(14)2)11-13-7-5-4-6-8-13/h3-10H,1,11H2,2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7357 kcal/mol

Physical Properties
Molecular Weight: 199.277 g/mol	logS: -1.7759	SlogP: 2.49922	Reactive groups: 0

Topological Properties
Globularity: 0.151096	Sterimol/B1: 2.01027	Sterimol/B2: 3.04392	Sterimol/B3: 4.18525
Sterimol/B4: 6.0771	Sterimol/L: 12.9187

Surface and Volume Properties
Accessible surface: 423.421	Positive charged surface: 287.838	Negative charged surface: 135.584	Volume: 219
Hydrophobic surface: 318.63	Hydrophilic surface: 104.791

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.