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MMsINC code: MMs01005909

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(Nc1ccc(cc1)CC)CCc1nc2cccnc2n1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.304 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -6.23571	SlogP: 4.55414	Reactive groups: 0

Topological Properties
Globularity: 0.0512367	Sterimol/B1: 3.67531	Sterimol/B2: 3.98794	Sterimol/B3: 4.69325
Sterimol/B4: 7.48911	Sterimol/L: 20.2404

Surface and Volume Properties
Accessible surface: 683.246	Positive charged surface: 437.884	Negative charged surface: 245.361	Volume: 370.125
Hydrophobic surface: 584.27	Hydrophilic surface: 98.976

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.