MMsINC Database Search


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MMsINC code: MMs03384182

Type: Neutral
Formula: C₂₃H₂₀N₅+

SMILES:

[n+]1(c2c([nH]c1\C=N/c1nc3c(n1Cc1ccccc1)cccc3)cccc2)C

InChI:

InChI=1/C23H19N5/c1-27-20-13-7-5-11-18(20)25-22(27)15-24-23-26-19-12-6-8-14-21(19)28(23)16-17-9-3-2-4-10-17/h2-15H,16H2,1H3/p+1/b24-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3076 kcal/mol

Physical Properties
Molecular Weight: 366.448 g/mol	logS: -6.11411	SlogP: 4.7666	Reactive groups: 0

Topological Properties
Globularity: 0.37181	Sterimol/B1: 3.09282	Sterimol/B2: 4.56109	Sterimol/B3: 5.76979
Sterimol/B4: 6.89653	Sterimol/L: 12.9669

Surface and Volume Properties
Accessible surface: 570.631	Positive charged surface: 360.184	Negative charged surface: 210.447	Volume: 361.625
Hydrophobic surface: 478.067	Hydrophilic surface: 92.564

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.