MMsINC Database Search


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MMsINC code: MMs03242137

Type: Neutral
Formula: C₂₃H₁₉N₂+

SMILES:

[n+]1(ccc(cc1-c1ccccc1)-c1ccccc1)Cc1cccnc1

InChI:

InChI=1/C23H19N2/c1-3-9-20(10-4-1)22-13-15-25(18-19-8-7-14-24-17-19)23(16-22)21-11-5-2-6-12-21/h1-17H,18H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.3 kcal/mol

Physical Properties
Molecular Weight: 323.419 g/mol	logS: -5.32768	SlogP: 5.0178	Reactive groups: 0

Topological Properties
Globularity: 0.12341	Sterimol/B1: 3.76127	Sterimol/B2: 4.51073	Sterimol/B3: 5.30895
Sterimol/B4: 5.9861	Sterimol/L: 14.8772

Surface and Volume Properties
Accessible surface: 573.116	Positive charged surface: 337.51	Negative charged surface: 223.95	Volume: 336.25
Hydrophobic surface: 535.677	Hydrophilic surface: 37.439

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.