MMsINC Database Search


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MMsINC code: MMs00871622

Type: Neutral
Formula: C₂₁H₂₄N₆O

SMILES:

O(CC)c1cc2c(nc(nc2C)NC=2NCN(CN=2)Cc2ccccc2)cc1

InChI:

InChI=1/C21H24N6O/c1-3-28-17-9-10-19-18(11-17)15(2)24-21(25-19)26-20-22-13-27(14-23-20)12-16-7-5-4-6-8-16/h4-11H,3,12-14H2,1-2H3,(H2,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.848 kcal/mol

Physical Properties
Molecular Weight: 376.464 g/mol	logS: -4.79085	SlogP: 3.39162	Reactive groups: 0

Topological Properties
Globularity: 0.0427627	Sterimol/B1: 2.92698	Sterimol/B2: 3.13307	Sterimol/B3: 4.36065
Sterimol/B4: 9.05158	Sterimol/L: 17.0583

Surface and Volume Properties
Accessible surface: 683.612	Positive charged surface: 472.784	Negative charged surface: 205.419	Volume: 370
Hydrophobic surface: 528.365	Hydrophilic surface: 155.247

Pharmacophoric Properties
Hydrogen bond donors: 2	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.