MMsINC Database Search


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MMsINC code: MMs02309033

Type: Neutral
Formula: C₁₇H₁₄N+

SMILES:

[n+]1(cc2c(cccc2)cc1)\C=C\c1ccccc1

InChI:

InChI=1/C17H14N/c1-2-6-15(7-3-1)10-12-18-13-11-16-8-4-5-9-17(16)14-18/h1-14H/q+1/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1008 kcal/mol

Physical Properties
Molecular Weight: 232.306 g/mol	logS: -3.91471	SlogP: 3.7552	Reactive groups: 0

Topological Properties
Globularity: 0.000495875	Sterimol/B1: 2.09888	Sterimol/B2: 2.31625	Sterimol/B3: 3.96354
Sterimol/B4: 4.55589	Sterimol/L: 16.2087

Surface and Volume Properties
Accessible surface: 473.829	Positive charged surface: 274.271	Negative charged surface: 189.047	Volume: 245.375
Hydrophobic surface: 429.901	Hydrophilic surface: 43.928

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

MMs02309034
NCID-ZINC01673071