MMsINC Database Search


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MMsINC code: MMs00168160

Type: Neutral
Formula: C₂₃H₂₀N₇O+

SMILES:

O=C(Nc1cc(ccc1)-c1[nH]c2[n+](c1)cccc2)Cn1nc(nn1)-c1ccc(cc1)C

InChI:

InChI=1/C23H19N7O/c1-16-8-10-17(11-9-16)23-26-28-30(27-23)15-22(31)24-19-6-4-5-18(13-19)20-14-29-12-3-2-7-21(29)25-20/h2-14H,15H2,1H3,(H,24,31)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.61 kcal/mol

Physical Properties
Molecular Weight: 410.461 g/mol	logS: -6.97868	SlogP: 3.28742	Reactive groups: 0

Topological Properties
Globularity: 0.0180577	Sterimol/B1: 3.31053	Sterimol/B2: 3.64257	Sterimol/B3: 3.94999
Sterimol/B4: 5.71195	Sterimol/L: 24.3705

Surface and Volume Properties
Accessible surface: 725.565	Positive charged surface: 439.324	Negative charged surface: 286.24	Volume: 389
Hydrophobic surface: 548.865	Hydrophilic surface: 176.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.