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MMsINC code: MMs01005914

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(Nc1cc(cc(c1)C)C)CCc1nc2cccnc2n1-c1ccccc1

InChI:

InChI=1/C23H22N4O/c1-16-13-17(2)15-18(14-16)25-22(28)11-10-21-26-20-9-6-12-24-23(20)27(21)19-7-4-3-5-8-19/h3-9,12-15H,10-11H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.926 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -6.19441	SlogP: 4.60861	Reactive groups: 0

Topological Properties
Globularity: 0.0864918	Sterimol/B1: 2.34019	Sterimol/B2: 5.00304	Sterimol/B3: 6.21312
Sterimol/B4: 6.83589	Sterimol/L: 18.2465

Surface and Volume Properties
Accessible surface: 674.253	Positive charged surface: 432.183	Negative charged surface: 242.07	Volume: 371.375
Hydrophobic surface: 601.172	Hydrophilic surface: 73.081

Pharmacophoric Properties
Hydrogen bond donors: 1	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.