MMsINC Database Search


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MMsINC code: MMs03677598

Type: Neutral
Formula: C₂₄H₂₁N₄O+

SMILES:

O=C(C[n+]1c(cn(\N=C\c2ccccc2)c1N)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H20N4O/c25-24-27(18-23(29)21-14-8-3-9-15-21)22(20-12-6-2-7-13-20)17-28(24)26-16-19-10-4-1-5-11-19/h1-17,25H,18H2/p+1/b26-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.5 kcal/mol

Physical Properties
Molecular Weight: 381.459 g/mol	logS: -6.57692	SlogP: 4.0563	Reactive groups: 0

Topological Properties
Globularity: 0.0379439	Sterimol/B1: 3.38597	Sterimol/B2: 3.52566	Sterimol/B3: 3.62816
Sterimol/B4: 8.47348	Sterimol/L: 19.4408

Surface and Volume Properties
Accessible surface: 671.719	Positive charged surface: 390.387	Negative charged surface: 281.333	Volume: 381.625
Hydrophobic surface: 550.683	Hydrophilic surface: 121.036

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.