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MMsINC code: MMs01034440

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O=C(Nc1ccccc1CC)c1cnn(c1-n1cccc1)-c1ccccc1

InChI:

InChI=1/C22H20N4O/c1-2-17-10-6-7-13-20(17)24-21(27)19-16-23-26(18-11-4-3-5-12-18)22(19)25-14-8-9-15-25/h3-16H,2H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.054 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -4.65682	SlogP: 4.47767	Reactive groups: 0

Topological Properties
Globularity: 0.0363169	Sterimol/B1: 2.47385	Sterimol/B2: 2.84846	Sterimol/B3: 3.3318
Sterimol/B4: 8.46499	Sterimol/L: 17.2162

Surface and Volume Properties
Accessible surface: 614.305	Positive charged surface: 355.037	Negative charged surface: 259.268	Volume: 355.125
Hydrophobic surface: 540.03	Hydrophilic surface: 74.275

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.