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MMsINC code: MMs01005888

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(Nc1cc(C)c(cc1)C)CCc1nc2cccnc2n1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.298 kcal/mol

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

Topological Properties
Globularity: 0.065551	Sterimol/B1: 3.29445	Sterimol/B2: 4.61486	Sterimol/B3: 4.85698
Sterimol/B4: 7.08775	Sterimol/L: 18.8944

Surface and Volume Properties
Accessible surface: 672.855	Positive charged surface: 426.681	Negative charged surface: 246.174	Volume: 371
Hydrophobic surface: 599.126	Hydrophilic surface: 73.729

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.