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MMsINC code: MMs03470624

Type: Neutral
Formula: C₂₀H₂₀N₆O

SMILES:

O=C1N=C(Nc2c1[nH]c1c2cccc1)CN1CCN(CC1)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.906 kcal/mol

Physical Properties
Molecular Weight: 360.421 g/mol	logS: -3.45587	SlogP: 2.3493	Reactive groups: 0

Topological Properties
Globularity: 0.0281971	Sterimol/B1: 3.0211	Sterimol/B2: 3.58901	Sterimol/B3: 3.8061
Sterimol/B4: 5.17809	Sterimol/L: 20.2405

Surface and Volume Properties
Accessible surface: 617.817	Positive charged surface: 420.764	Negative charged surface: 191.21	Volume: 341.75
Hydrophobic surface: 487.124	Hydrophilic surface: 130.693

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03470625
PUBCHEM-ZINC05974934