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MMsINC code: MMs00922565

Type: Neutral
Formula: C₂₁H₂₆N₄O₃

SMILES:

O(C)c1ccc(cc1)Cn1c2ncccc2nc1CCC(=O)NCCCOC

InChI:

InChI=1/C21H26N4O3/c1-27-14-4-13-22-20(26)11-10-19-24-18-5-3-12-23-21(18)25(19)15-16-6-8-17(28-2)9-7-16/h3,5-9,12H,4,10-11,13-15H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9022 kcal/mol

Physical Properties
Molecular Weight: 382.464 g/mol	logS: -3.76154	SlogP: 2.83987	Reactive groups: 0

Topological Properties
Globularity: 0.0362983	Sterimol/B1: 3.16646	Sterimol/B2: 4.21629	Sterimol/B3: 5.54645
Sterimol/B4: 7.68261	Sterimol/L: 20.1773

Surface and Volume Properties
Accessible surface: 704.123	Positive charged surface: 544.764	Negative charged surface: 159.359	Volume: 377.75
Hydrophobic surface: 601.2	Hydrophilic surface: 102.923

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.