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MMsINC code: MMs01966605

Type: Neutral
Formula: C₂₁H₂₇N₅O

SMILES:

O1CCN(CC1)CCn1c2ncnc(NCc3ccccc3)c2c(C)c1C

InChI:

InChI=1/C21H27N5O/c1-16-17(2)26(9-8-25-10-12-27-13-11-25)21-19(16)20(23-15-24-21)22-14-18-6-4-3-5-7-18/h3-7,15H,8-14H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4704 kcal/mol

Physical Properties
Molecular Weight: 365.481 g/mol	logS: -4.24756	SlogP: 3.52524	Reactive groups: 0

Topological Properties
Globularity: 0.0491401	Sterimol/B1: 2.81097	Sterimol/B2: 3.56896	Sterimol/B3: 4.09384
Sterimol/B4: 7.57393	Sterimol/L: 19.6958

Surface and Volume Properties
Accessible surface: 667.236	Positive charged surface: 497.748	Negative charged surface: 163.682	Volume: 372.375
Hydrophobic surface: 582.094	Hydrophilic surface: 85.142

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

MMs01966606
IBS-ZINC06719490