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MMsINC code: MMs01059042

Type: Neutral
Formula: C₂₂H₂₁N₅O

SMILES:

O=C(NCc1cccnc1)CCc1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C22H21N5O/c1-16-26-20-5-3-13-24-22(20)27(16)19-9-6-17(7-10-19)8-11-21(28)25-15-18-4-2-12-23-14-18/h2-7,9-10,12-14H,8,11,15H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1714 kcal/mol

Physical Properties
Molecular Weight: 371.444 g/mol	logS: -4.09294	SlogP: 3.63929	Reactive groups: 0

Topological Properties
Globularity: 0.0372739	Sterimol/B1: 1.969	Sterimol/B2: 3.27665	Sterimol/B3: 4.28085
Sterimol/B4: 8.35341	Sterimol/L: 20.0719

Surface and Volume Properties
Accessible surface: 682.275	Positive charged surface: 463.592	Negative charged surface: 218.683	Volume: 369.125
Hydrophobic surface: 578.785	Hydrophilic surface: 103.49

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.