MMsINC Database Search


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MMsINC code: MMs00059357

Type: Neutral
Formula: C₁₅H₁₅N₂+

SMILES:

[nH+]1c2n(C=C(C=C2)C)cc1-c1ccc(cc1)C

InChI:

InChI=1/C15H14N2/c1-11-3-6-13(7-4-11)14-10-17-9-12(2)5-8-15(17)16-14/h3-10H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3626 kcal/mol

Physical Properties
Molecular Weight: 223.299 g/mol	logS: -3.47738	SlogP: 3.16522	Reactive groups: 0

Topological Properties
Globularity: 0.0139779	Sterimol/B1: 2.47273	Sterimol/B2: 2.53169	Sterimol/B3: 3.45328
Sterimol/B4: 4.46175	Sterimol/L: 15.6522

Surface and Volume Properties
Accessible surface: 469.32	Positive charged surface: 319.107	Negative charged surface: 150.213	Volume: 235.75
Hydrophobic surface: 401.54	Hydrophilic surface: 67.78

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

MMs00059358
ASINEX-ZINC00023747