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MMsINC code: MMs00539379

Type: Neutral
Formula: C₂₀H₂₀N₆O

SMILES:

O=C(NCCCn1ccnc1)Cn1c2c(nc1-c1ncccc1)cccc2

InChI:

InChI=1/C20H20N6O/c27-19(23-10-5-12-25-13-11-21-15-25)14-26-18-8-2-1-6-16(18)24-20(26)17-7-3-4-9-22-17/h1-4,6-9,11,13,15H,5,10,12,14H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0199 kcal/mol

Physical Properties
Molecular Weight: 360.421 g/mol	logS: -3.76182	SlogP: 3.0341	Reactive groups: 0

Topological Properties
Globularity: 0.0371809	Sterimol/B1: 2.8815	Sterimol/B2: 2.89326	Sterimol/B3: 3.73307
Sterimol/B4: 10.7074	Sterimol/L: 17.9726

Surface and Volume Properties
Accessible surface: 654.429	Positive charged surface: 450.198	Negative charged surface: 204.231	Volume: 349.75
Hydrophobic surface: 555.704	Hydrophilic surface: 98.725

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: no related molecules available.