MMsINC Database Search


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MMsINC code: MMs01005970

Type: Neutral
Formula: C₂₂H₂₃N₅O₂

SMILES:

O(CC)c1ccc(NC(=O)CCC=2C(=Nc3n(nc4ncccc34)C=2C)C)cc1

InChI:

InChI=1/C22H23N5O2/c1-4-29-17-9-7-16(8-10-17)25-20(28)12-11-18-14(2)24-22-19-6-5-13-23-21(19)26-27(22)15(18)3/h5-10,13H,4,11-12H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.276 kcal/mol

Physical Properties
Molecular Weight: 389.459 g/mol	logS: -5.18981	SlogP: 4.5859	Reactive groups: 0

Topological Properties
Globularity: 0.0246463	Sterimol/B1: 3.26976	Sterimol/B2: 3.35256	Sterimol/B3: 4.29943
Sterimol/B4: 4.93203	Sterimol/L: 23.4688

Surface and Volume Properties
Accessible surface: 689.066	Positive charged surface: 433.58	Negative charged surface: 250.659	Volume: 376.75
Hydrophobic surface: 553.079	Hydrophilic surface: 135.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.