MMsINC Database Search


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MMsINC code: MMs00250650

Type: Neutral
Formula: C₂₃H₂₂N₆O₂

SMILES:

O(C)c1ccc(cc1)C(=O)N1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C23H22N6O2/c1-31-19-9-7-17(8-10-19)23(30)28-13-11-27(12-14-28)21-20-15-26-29(22(20)25-16-24-21)18-5-3-2-4-6-18/h2-10,15-16H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.637 kcal/mol

Physical Properties
Molecular Weight: 414.469 g/mol	logS: -5.3252	SlogP: 2.7865	Reactive groups: 0

Topological Properties
Globularity: 0.0401189	Sterimol/B1: 2.34033	Sterimol/B2: 3.48945	Sterimol/B3: 4.10401
Sterimol/B4: 9.21562	Sterimol/L: 19.2345

Surface and Volume Properties
Accessible surface: 687.392	Positive charged surface: 477.609	Negative charged surface: 205.545	Volume: 391.875
Hydrophobic surface: 567.477	Hydrophilic surface: 119.915

Pharmacophoric Properties
Hydrogen bond donors: 0	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.