MMsINC Database Search


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MMsINC code: MMs02814681

Type: Neutral
Formula: C₁₇H₁₅N₂+

SMILES:

[n+]1(c2c(cccc2)c(cc1)\C=C\c1ccncc1)C

InChI:

InChI=1/C17H15N2/c1-19-13-10-15(16-4-2-3-5-17(16)19)7-6-14-8-11-18-12-9-14/h2-13H,1H3/q+1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4115 kcal/mol

Physical Properties
Molecular Weight: 247.321 g/mol	logS: -3.45908	SlogP: 3.5889	Reactive groups: 0

Topological Properties
Globularity: 0.00352247	Sterimol/B1: 2.10454	Sterimol/B2: 2.51308	Sterimol/B3: 2.89861
Sterimol/B4: 7.11573	Sterimol/L: 14.6088

Surface and Volume Properties
Accessible surface: 489.16	Positive charged surface: 326.668	Negative charged surface: 156.899	Volume: 257.75
Hydrophobic surface: 426.527	Hydrophilic surface: 62.633

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.