MMsINC Database Search


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MMsINC code: MMs03450587

Type: Neutral
Formula: C₂₁H₁₆N₃+

SMILES:

[n+]12c(nc3n(c4c(c3c1-c1ccccc1)cccc4)C)cccc2

InChI:

InChI=1/C21H16N3/c1-23-17-12-6-5-11-16(17)19-20(15-9-3-2-4-10-15)24-14-8-7-13-18(24)22-21(19)23/h2-14H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.662 kcal/mol

Physical Properties
Molecular Weight: 310.38 g/mol	logS: -7.54437	SlogP: 4.4914	Reactive groups: 0

Topological Properties
Globularity: 0.0550284	Sterimol/B1: 3.1562	Sterimol/B2: 3.24011	Sterimol/B3: 3.32456
Sterimol/B4: 9.108	Sterimol/L: 13.1452

Surface and Volume Properties
Accessible surface: 538.929	Positive charged surface: 329.131	Negative charged surface: 200.283	Volume: 308.375
Hydrophobic surface: 509.516	Hydrophilic surface: 29.413

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.