MMsINC Database Search


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MMsINC code: MMs03251057

Type: Neutral
Formula: C₁₂H₁₅N₂+

SMILES:

[n+]1(ccc(cc1)CCn1cccc1)C

InChI:

InChI=1/C12H15N2/c1-13-9-4-12(5-10-13)6-11-14-7-2-3-8-14/h2-5,7-10H,6,11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8793 kcal/mol

Physical Properties
Molecular Weight: 187.266 g/mol	logS: -0.16296	SlogP: 2.18087	Reactive groups: 0

Topological Properties
Globularity: 0.0293765	Sterimol/B1: 2.40225	Sterimol/B2: 3.04004	Sterimol/B3: 3.62081
Sterimol/B4: 3.62446	Sterimol/L: 14.227

Surface and Volume Properties
Accessible surface: 433.111	Positive charged surface: 316.547	Negative charged surface: 116.564	Volume: 205.375
Hydrophobic surface: 341.437	Hydrophilic surface: 91.674

Pharmacophoric Properties
Hydrogen bond donors: 0	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.