MMsINC Database Search


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MMsINC code: MMs01093215

Type: Neutral
Formula: C₂₁H₁₉N₂+

SMILES:

[n+]1(cc(cc2c1cccc2)-c1nc2c(cc1)cccc2)CCC

InChI:

InChI=1/C21H19N2/c1-2-13-23-15-18(14-17-8-4-6-10-21(17)23)20-12-11-16-7-3-5-9-19(16)22-20/h3-12,14-15H,2,13H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.149 kcal/mol

Physical Properties
Molecular Weight: 299.397 g/mol	logS: -5.35574	SlogP: 5.0189	Reactive groups: 0

Topological Properties
Globularity: 0.0185163	Sterimol/B1: 2.19533	Sterimol/B2: 2.44227	Sterimol/B3: 3.21207
Sterimol/B4: 9.12109	Sterimol/L: 16.1404

Surface and Volume Properties
Accessible surface: 564.906	Positive charged surface: 332.907	Negative charged surface: 216.064	Volume: 310.5
Hydrophobic surface: 498.382	Hydrophilic surface: 66.524

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.