MMsINC Database Search


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MMsINC code: MMs01551785

Type: Neutral
Formula: C₁₉H₁₈N+

SMILES:

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

InChI:

InChI=1/C19H18N/c1-2-20-18(14-12-16-8-4-3-5-9-16)15-13-17-10-6-7-11-19(17)20/h3-15H,2H2,1H3/q+1/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.295 kcal/mol

Physical Properties
Molecular Weight: 260.36 g/mol	logS: -4.57045	SlogP: 4.584	Reactive groups: 0

Topological Properties
Globularity: 0.0224135	Sterimol/B1: 2.04322	Sterimol/B2: 2.53861	Sterimol/B3: 3.66003
Sterimol/B4: 7.24205	Sterimol/L: 16.4054

Surface and Volume Properties
Accessible surface: 507.696	Positive charged surface: 281.446	Negative charged surface: 221.954	Volume: 280.75
Hydrophobic surface: 468.883	Hydrophilic surface: 38.813

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.