MMsINC Database Search


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MMsINC code: MMs02200930

Type: Neutral
Formula: C₂₈H₂₀N₃+

SMILES:

[nH+]1c2c([nH]c1-c1cc(\N=C\c3c4c(cc5c3cccc5)cccc4)ccc1)cccc2

InChI:

InChI=1/C28H19N3/c1-3-12-23-19(8-1)16-20-9-2-4-13-24(20)25(23)18-29-22-11-7-10-21(17-22)28-30-26-14-5-6-15-27(26)31-28/h1-18H,(H,30,31)/p+1/b29-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6288 kcal/mol

Physical Properties
Molecular Weight: 398.489 g/mol	logS: -10.1463	SlogP: 6.706	Reactive groups: 0

Topological Properties
Globularity: 0.0555095	Sterimol/B1: 2.41794	Sterimol/B2: 2.54945	Sterimol/B3: 5.20848
Sterimol/B4: 10.1712	Sterimol/L: 19.1378

Surface and Volume Properties
Accessible surface: 708.756	Positive charged surface: 387.085	Negative charged surface: 296.696	Volume: 403.5
Hydrophobic surface: 633.856	Hydrophilic surface: 74.9

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02200931
NANOSIN-ZINC01958237