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MMsINC code: MMs02046147

Type: Neutral
Formula: C₂₀H₁₈N₆O

SMILES:

O=C(NNc1ncnc2n(ncc12)-c1ccccc1)CCc1ccccc1

InChI:

InChI=1/C20H18N6O/c27-18(12-11-15-7-3-1-4-8-15)24-25-19-17-13-23-26(20(17)22-14-21-19)16-9-5-2-6-10-16/h1-10,13-14H,11-12H2,(H,24,27)(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.33 kcal/mol

Physical Properties
Molecular Weight: 358.405 g/mol	logS: -4.97476	SlogP: 2.89137	Reactive groups: 0

Topological Properties
Globularity: 0.0212271	Sterimol/B1: 3.52584	Sterimol/B2: 3.72577	Sterimol/B3: 3.86173
Sterimol/B4: 5.00893	Sterimol/L: 22.2484

Surface and Volume Properties
Accessible surface: 650.685	Positive charged surface: 401.067	Negative charged surface: 243.405	Volume: 342.25
Hydrophobic surface: 512.489	Hydrophilic surface: 138.196

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: no related molecules available.