MMsINC Database Search


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MMsINC code: MMs02815531

Type: Neutral
Formula: C₂₃H₂₀N₃+

SMILES:

[n+]1(ccccc1)Cc1c2c(n(c3c2cccc3)C)c(c2c1cncc2)C

InChI:

InChI=1/C23H20N3/c1-16-17-10-11-24-14-19(17)20(15-26-12-6-3-7-13-26)22-18-8-4-5-9-21(18)25(2)23(16)22/h3-14H,15H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.897 kcal/mol

Physical Properties
Molecular Weight: 338.434 g/mol	logS: -4.57506	SlogP: 5.14952	Reactive groups: 0

Topological Properties
Globularity: 0.138508	Sterimol/B1: 3.38871	Sterimol/B2: 4.27261	Sterimol/B3: 4.30057
Sterimol/B4: 9.12477	Sterimol/L: 13.1679

Surface and Volume Properties
Accessible surface: 556.741	Positive charged surface: 350.736	Negative charged surface: 188.274	Volume: 339.125
Hydrophobic surface: 509.883	Hydrophilic surface: 46.858

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: 0

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Ions/Tautomers related molecules: no related molecules available.