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MMsINC code: MMs03884912

Type: Neutral
Formula: C₂₃H₂₅N₅O

SMILES:

O(C)c1ccc(-n2cc(c3c2ncnc3NCCN(C)C)-c2ccccc2)cc1

InChI:

InChI=1/C23H25N5O/c1-27(2)14-13-24-22-21-20(17-7-5-4-6-8-17)15-28(23(21)26-16-25-22)18-9-11-19(29-3)12-10-18/h4-12,15-16H,13-14H2,1-3H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.803 kcal/mol

Physical Properties
Molecular Weight: 387.487 g/mol	logS: -6.01494	SlogP: 4.0696	Reactive groups: 0

Topological Properties
Globularity: 0.0367854	Sterimol/B1: 2.43539	Sterimol/B2: 4.26829	Sterimol/B3: 4.529
Sterimol/B4: 7.48572	Sterimol/L: 20.3808

Surface and Volume Properties
Accessible surface: 694.249	Positive charged surface: 513.867	Negative charged surface: 174.694	Volume: 387.625
Hydrophobic surface: 610.583	Hydrophilic surface: 83.666

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs03884913
PUBCHEM-ZINC06871433