MMsINC Database Search


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MMsINC code: MMs02177740

Type: Neutral
Formula: C₂₃H₂₁N₂+

SMILES:

[nH+]1ccn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C

InChI:

InChI=1/C23H20N2/c1-19-24-17-18-25(19)23(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-18H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.478 kcal/mol

Physical Properties
Molecular Weight: 325.435 g/mol	logS: -5.15471	SlogP: 4.76232	Reactive groups: 0

Topological Properties
Globularity: 0.679954	Sterimol/B1: 4.33497	Sterimol/B2: 5.29293	Sterimol/B3: 5.89194
Sterimol/B4: 7.14347	Sterimol/L: 11.8364

Surface and Volume Properties
Accessible surface: 565.12	Positive charged surface: 368.417	Negative charged surface: 196.703	Volume: 347.875
Hydrophobic surface: 502.083	Hydrophilic surface: 63.037

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

MMs02177741
MDPI-ZINC03844478