MMsINC Database Search


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MMsINC code: MMs01799561

Type: Neutral
Formula: C₂₅H₂₀N₃O+

SMILES:

O=C(Nc1[n+]2c([nH]c1-c1cc3c(cc1)cccc3)cccc2)Cc1ccccc1

InChI:

InChI=1/C25H19N3O/c29-23(16-18-8-2-1-3-9-18)27-25-24(26-22-12-6-7-15-28(22)25)21-14-13-19-10-4-5-11-20(19)17-21/h1-15,17H,16H2,(H,27,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.613 kcal/mol

Physical Properties
Molecular Weight: 378.455 g/mol	logS: -8.19868	SlogP: 4.75477	Reactive groups: 0

Topological Properties
Globularity: 0.0520497	Sterimol/B1: 2.64434	Sterimol/B2: 2.64726	Sterimol/B3: 4.6188
Sterimol/B4: 10.569	Sterimol/L: 17.4906

Surface and Volume Properties
Accessible surface: 654.027	Positive charged surface: 379.277	Negative charged surface: 264.677	Volume: 373.125
Hydrophobic surface: 571.429	Hydrophilic surface: 82.598

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.