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MMsINC code: MMs00900223

Type: Neutral
Formula: C₂₃H₂₄N₄O

SMILES:

O(C)c1ccc(-n2cc(c3c2ncnc3NCCCC)-c2ccccc2)cc1

InChI:

InChI=1/C23H24N4O/c1-3-4-14-24-22-21-20(17-8-6-5-7-9-17)15-27(23(21)26-16-25-22)18-10-12-19(28-2)13-11-18/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)=94.5934 kcal/mol

Physical Properties
Molecular Weight: 372.472 g/mol	logS: -7.16125	SlogP: 5.3081	Reactive groups: 0

Topological Properties
Globularity: 0.0336965	Sterimol/B1: 3.1394	Sterimol/B2: 3.58324	Sterimol/B3: 4.22375
Sterimol/B4: 7.57519	Sterimol/L: 20.4748

Surface and Volume Properties
Accessible surface: 673.046	Positive charged surface: 472.364	Negative charged surface: 195.249	Volume: 378.375
Hydrophobic surface: 569.267	Hydrophilic surface: 103.779

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.