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MMsINC code: MMs01058964

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O1CCCC1CNC(=O)Cc1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C20H22N4O2/c1-14-23-18-5-2-10-21-20(18)24(14)16-8-6-15(7-9-16)12-19(25)22-13-17-4-3-11-26-17/h2,5-10,17H,3-4,11-13H2,1H3,(H,22,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.501 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -4.39628	SlogP: 2.56659	Reactive groups: 0

Topological Properties
Globularity: 0.0327613	Sterimol/B1: 1.97185	Sterimol/B2: 2.96593	Sterimol/B3: 4.34642
Sterimol/B4: 8.40177	Sterimol/L: 19.7975

Surface and Volume Properties
Accessible surface: 646.718	Positive charged surface: 463.4	Negative charged surface: 183.318	Volume: 344.375
Hydrophobic surface: 558.567	Hydrophilic surface: 88.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.