MMsINC Database Search


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MMsINC code: MMs02344028

Type: Neutral
Formula: C₁₈H₁₆N+

SMILES:

[n+]1(c2c(cccc2)ccc1)C\C=C\c1ccccc1

InChI:

InChI=1/C18H16N/c1-2-8-16(9-3-1)10-6-14-19-15-7-12-17-11-4-5-13-18(17)19/h1-13,15H,14H2/q+1/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0575 kcal/mol

Physical Properties
Molecular Weight: 246.333 g/mol	logS: -4.11676	SlogP: 4.1071	Reactive groups: 0

Topological Properties
Globularity: 0.101737	Sterimol/B1: 2.57835	Sterimol/B2: 3.53806	Sterimol/B3: 4.78999
Sterimol/B4: 5.79729	Sterimol/L: 14.4634

Surface and Volume Properties
Accessible surface: 499.919	Positive charged surface: 287.004	Negative charged surface: 208.298	Volume: 261.125
Hydrophobic surface: 464.289	Hydrophilic surface: 35.63

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.