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MMsINC code: MMs01029848

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(NCc1ncccc1)CCCn1nc(c2c1cccc2)-c1ccccc1

InChI:

InChI=1/C23H22N4O/c28-22(25-17-19-11-6-7-15-24-19)14-8-16-27-21-13-5-4-12-20(21)23(26-27)18-9-2-1-3-10-18/h1-7,9-13,15H,8,14,16-17H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.267 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -4.87573	SlogP: 4.7277	Reactive groups: 0

Topological Properties
Globularity: 0.0349989	Sterimol/B1: 2.68103	Sterimol/B2: 3.09199	Sterimol/B3: 4.2231
Sterimol/B4: 9.05134	Sterimol/L: 21.1455

Surface and Volume Properties
Accessible surface: 699.273	Positive charged surface: 433.431	Negative charged surface: 260.056	Volume: 373.375
Hydrophobic surface: 615.422	Hydrophilic surface: 83.851

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.