MMsINC Database Search


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MMsINC code: MMs01239364

Type: Neutral
Formula: C₂₃H₂₂N₄

SMILES:

n1c(NCc2ccccc2)c2c(nc1Nc1cc(ccc1C)C)cccc2

InChI:

InChI=1/C23H22N4/c1-16-12-13-17(2)21(14-16)26-23-25-20-11-7-6-10-19(20)22(27-23)24-15-18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H2,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8585 kcal/mol

Physical Properties
Molecular Weight: 354.457 g/mol	logS: -6.86649	SlogP: 5.86874	Reactive groups: 0

Topological Properties
Globularity: 0.0463776	Sterimol/B1: 2.84059	Sterimol/B2: 4.42905	Sterimol/B3: 5.32813
Sterimol/B4: 7.18244	Sterimol/L: 18.3977

Surface and Volume Properties
Accessible surface: 651.352	Positive charged surface: 389.894	Negative charged surface: 256.451	Volume: 360.375
Hydrophobic surface: 595.273	Hydrophilic surface: 56.079

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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: 1

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Ions/Tautomers related molecules: no related molecules available.