MMsINC Database Search


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MMsINC code: MMs01755093

Type: Neutral
Formula: C₂₃H₂₀N₃+

SMILES:

[nH+]1c2c(n(C)c1NCc1c3c(cc4c1cccc4)cccc3)cccc2

InChI:

InChI=1/C23H19N3/c1-26-22-13-7-6-12-21(22)25-23(26)24-15-20-18-10-4-2-8-16(18)14-17-9-3-5-11-19(17)20/h2-14H,15H2,1H3,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7927 kcal/mol

Physical Properties
Molecular Weight: 338.434 g/mol	logS: -7.59606	SlogP: 5.5365	Reactive groups: 0

Topological Properties
Globularity: 0.108074	Sterimol/B1: 2.10479	Sterimol/B2: 6.13053	Sterimol/B3: 6.18126
Sterimol/B4: 6.78808	Sterimol/L: 15.899

Surface and Volume Properties
Accessible surface: 605.55	Positive charged surface: 361.297	Negative charged surface: 225.399	Volume: 346.75
Hydrophobic surface: 536.953	Hydrophilic surface: 68.597

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs01755094
IBS-ZINC00554527