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MMsINC code: MMs00413895

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O=C(NCCNc1nc2cc(ccc2cc1C#N)C)C1CCCCC1

InChI:

InChI=1/C20H24N4O/c1-14-7-8-16-12-17(13-21)19(24-18(16)11-14)22-9-10-23-20(25)15-5-3-2-4-6-15/h7-8,11-12,15H,2-6,9-10H2,1H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3261 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -4.93308	SlogP: 3.5233	Reactive groups: 0

Topological Properties
Globularity: 0.0181726	Sterimol/B1: 1.969	Sterimol/B2: 2.8005	Sterimol/B3: 3.37126
Sterimol/B4: 10.4011	Sterimol/L: 18.8001

Surface and Volume Properties
Accessible surface: 650.624	Positive charged surface: 440.07	Negative charged surface: 205.244	Volume: 341.75
Hydrophobic surface: 507.996	Hydrophilic surface: 142.628

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.