MMsINC Database Search


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MMsINC code: MMs03207853

Type: Neutral
Formula: C₁₈H₂₀N+

SMILES:

[N+]1(c2c(CCc3c1cccc3)cccc2)(\C=C\C)C

InChI:

InChI=1/C18H20N/c1-3-14-19(2)17-10-6-4-8-15(17)12-13-16-9-5-7-11-18(16)19/h3-11,14H,12-13H2,1-2H3/q+1/b14-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=207.123 kcal/mol

Physical Properties
Molecular Weight: 250.365 g/mol	logS: -3.5046	SlogP: 4.58754	Reactive groups: 0

Topological Properties
Globularity: 0.236799	Sterimol/B1: 2.16372	Sterimol/B2: 2.27433	Sterimol/B3: 5.8543
Sterimol/B4: 7.8373	Sterimol/L: 12.6468

Surface and Volume Properties
Accessible surface: 463.184	Positive charged surface: 310.833	Negative charged surface: 152.351	Volume: 265.625
Hydrophobic surface: 441.903	Hydrophilic surface: 21.281

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.