MMsINC Database Search


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MMsINC code: MMs02241458

Type: Neutral
Formula: C₂₃H₂₄N₄

SMILES:

[nH]1c2nc(nc(Nc3c(cccc3C)C)c2c(C)c1Cc1ccccc1)C

InChI:

InChI=1/C23H24N4/c1-14-9-8-10-15(2)21(14)27-23-20-16(3)19(13-18-11-6-5-7-12-18)26-22(20)24-17(4)25-23/h5-12H,13H2,1-4H3,(H2,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0249 kcal/mol

Physical Properties
Molecular Weight: 356.473 g/mol	logS: -6.17583	SlogP: 5.52595	Reactive groups: 0

Topological Properties
Globularity: 0.144096	Sterimol/B1: 2.52457	Sterimol/B2: 5.42995	Sterimol/B3: 5.60088
Sterimol/B4: 6.0648	Sterimol/L: 16.4655

Surface and Volume Properties
Accessible surface: 621.851	Positive charged surface: 386.788	Negative charged surface: 231.828	Volume: 366.75
Hydrophobic surface: 571.657	Hydrophilic surface: 50.194

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.