MMsINC Database Search


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MMsINC code: MMs02335056

Type: Neutral
Formula: C₁₄H₁₅N₂+

SMILES:

[n+]1(ccc(cc1)\C=C\Nc1ccccc1)C

InChI:

InChI=1/C14H14N2/c1-16-11-8-13(9-12-16)7-10-15-14-5-3-2-4-6-14/h2-12H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2746 kcal/mol

Physical Properties
Molecular Weight: 211.288 g/mol	logS: -1.83329	SlogP: 2.9531	Reactive groups: 0

Topological Properties
Globularity: 0.00328993	Sterimol/B1: 2.10432	Sterimol/B2: 2.51334	Sterimol/B3: 3.30609
Sterimol/B4: 5.12855	Sterimol/L: 15.6784

Surface and Volume Properties
Accessible surface: 466.079	Positive charged surface: 308.775	Negative charged surface: 157.304	Volume: 229
Hydrophobic surface: 388.619	Hydrophilic surface: 77.46

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.