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MMsINC code: MMs00885476

Type: Neutral
Formula: C₂₃H₂₄N₄O

SMILES:

O(CC)c1ccc(-n2cc(c3c2ncnc3NCCC)-c2ccccc2)cc1

InChI:

InChI=1/C23H24N4O/c1-3-14-24-22-21-20(17-8-6-5-7-9-17)15-27(23(21)26-16-25-22)18-10-12-19(13-11-18)28-4-2/h5-13,15-16H,3-4,14H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5547 kcal/mol

Physical Properties
Molecular Weight: 372.472 g/mol	logS: -6.97324	SlogP: 5.3081	Reactive groups: 0

Topological Properties
Globularity: 0.0310176	Sterimol/B1: 3.11884	Sterimol/B2: 3.16677	Sterimol/B3: 3.62253
Sterimol/B4: 8.53154	Sterimol/L: 20.1824

Surface and Volume Properties
Accessible surface: 673.885	Positive charged surface: 456.811	Negative charged surface: 211.789	Volume: 378.125
Hydrophobic surface: 550.5	Hydrophilic surface: 123.385

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.