MMsINC Database Search


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MMsINC code: MMs01058981

Type: Neutral
Formula: C₂₂H₂₁N₅O

SMILES:

O=C(NCc1ncccc1)Cc1ccc(-n2c3ncccc3nc2CC)cc1

InChI:

InChI=1/C22H21N5O/c1-2-20-26-19-7-5-13-24-22(19)27(20)18-10-8-16(9-11-18)14-21(28)25-15-17-6-3-4-12-23-17/h3-13H,2,14-15H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.847 kcal/mol

Physical Properties
Molecular Weight: 371.444 g/mol	logS: -4.56571	SlogP: 3.50314	Reactive groups: 0

Topological Properties
Globularity: 0.0393172	Sterimol/B1: 2.56598	Sterimol/B2: 2.75003	Sterimol/B3: 4.4657
Sterimol/B4: 9.0076	Sterimol/L: 20.451

Surface and Volume Properties
Accessible surface: 674.64	Positive charged surface: 466.12	Negative charged surface: 208.521	Volume: 364.375
Hydrophobic surface: 558.967	Hydrophilic surface: 115.673

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.