MMsINC Database Search


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MMsINC code: MMs02413207

Type: Neutral
Formula: C₂₀H₁₈N+

SMILES:

[n+]1(c2c(c3c(cc2)cccc3)c(c2c1cccc2)C)CC

InChI:

InChI=1/C20H18N/c1-3-21-18-11-7-6-9-16(18)14(2)20-17-10-5-4-8-15(17)12-13-19(20)21/h4-13H,3H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.791 kcal/mol

Physical Properties
Molecular Weight: 272.371 g/mol	logS: -6.36873	SlogP: 5.02842	Reactive groups: 0

Topological Properties
Globularity: 0.0461841	Sterimol/B1: 2.13448	Sterimol/B2: 2.42647	Sterimol/B3: 3.43182
Sterimol/B4: 7.8685	Sterimol/L: 14.1823

Surface and Volume Properties
Accessible surface: 480.873	Positive charged surface: 282.312	Negative charged surface: 180.687	Volume: 286.25
Hydrophobic surface: 440.04	Hydrophilic surface: 40.833

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.