MMsINC Database Search


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MMsINC code: MMs01183118

Type: Neutral
Formula: C₂₂H₂₄N₆O₂

SMILES:

o1cnc(C(=O)N(Cc2c(n(nc2C)C)C)Cc2nccn2C)c1-c1ccccc1

InChI:

InChI=1/C22H24N6O2/c1-15-18(16(2)27(4)25-15)12-28(13-19-23-10-11-26(19)3)22(29)20-21(30-14-24-20)17-8-6-5-7-9-17/h5-11,14H,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.314 kcal/mol

Physical Properties
Molecular Weight: 404.474 g/mol	logS: -3.61033	SlogP: 4.51924	Reactive groups: 0

Topological Properties
Globularity: 0.224645	Sterimol/B1: 2.45211	Sterimol/B2: 2.75042	Sterimol/B3: 7.95388
Sterimol/B4: 8.88023	Sterimol/L: 16.3565

Surface and Volume Properties
Accessible surface: 627.59	Positive charged surface: 449.073	Negative charged surface: 178.517	Volume: 391.25
Hydrophobic surface: 501.85	Hydrophilic surface: 125.74

Pharmacophoric Properties
Hydrogen bond donors: 0	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.