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MMsINC code: MMs01832929

Type: Neutral
Formula: C₂₁H₂₆N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)Cc1ccccc1)CN1CCC(CC1)C(=O)N)C

InChI:

InChI=1/C21H26N6O3/c1-24-19-17(20(29)25(2)21(24)30)27(12-14-6-4-3-5-7-14)16(23-19)13-26-10-8-15(9-11-26)18(22)28/h3-7,15H,8-13H2,1-2H3,(H2,22,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1727 kcal/mol

Physical Properties
Molecular Weight: 410.478 g/mol	logS: -2.74692	SlogP: 1.8033	Reactive groups: 0

Topological Properties
Globularity: 0.125191	Sterimol/B1: 2.40613	Sterimol/B2: 2.49068	Sterimol/B3: 6.01343
Sterimol/B4: 10.4537	Sterimol/L: 15.775

Surface and Volume Properties
Accessible surface: 655.727	Positive charged surface: 487.982	Negative charged surface: 167.745	Volume: 387.375
Hydrophobic surface: 473.143	Hydrophilic surface: 182.584

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

MMs01832930
IBS-ZINC02325839