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MMsINC code: MMs01024432

Type: Neutral
Formula: C₂₁H₂₉N₅O

SMILES:

O(C)c1ccc(Nc2ncnc(N3CCN(CC3)C3CCCCC3)c2)cc1

InChI:

InChI=1/C21H29N5O/c1-27-19-9-7-17(8-10-19)24-20-15-21(23-16-22-20)26-13-11-25(12-14-26)18-5-3-2-4-6-18/h7-10,15-16,18H,2-6,11-14H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.65 kcal/mol

Physical Properties
Molecular Weight: 367.497 g/mol	logS: -4.02624	SlogP: 3.6835	Reactive groups: 0

Topological Properties
Globularity: 0.0311015	Sterimol/B1: 3.24162	Sterimol/B2: 3.55879	Sterimol/B3: 3.75785
Sterimol/B4: 5.44132	Sterimol/L: 22.3137

Surface and Volume Properties
Accessible surface: 660.863	Positive charged surface: 531.937	Negative charged surface: 128.926	Volume: 370.875
Hydrophobic surface: 566.599	Hydrophilic surface: 94.264

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

MMs01024433
CHEMDIV-ZINC06793479