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MMsINC code: MMs02088260

Type: Neutral
Formula: C₂₄H₂₇N₅O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)Nc1ccc(cc1)-c1nnc(N2CCN(CC2)C)cc1

InChI:

InChI=1/C24H27N5O2/c1-28-13-15-29(16-14-28)23-12-11-22(26-27-23)19-5-7-20(8-6-19)25-24(30)17-18-3-9-21(31-2)10-4-18/h3-12H,13-17H2,1-2H3,(H,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.655 kcal/mol

Physical Properties
Molecular Weight: 417.513 g/mol	logS: -4.88198	SlogP: 3.08517	Reactive groups: 0

Topological Properties
Globularity: 0.0234039	Sterimol/B1: 3.77375	Sterimol/B2: 3.87191	Sterimol/B3: 3.88321
Sterimol/B4: 7.59249	Sterimol/L: 22.8949

Surface and Volume Properties
Accessible surface: 739.662	Positive charged surface: 534.543	Negative charged surface: 199.929	Volume: 412.875
Hydrophobic surface: 638.726	Hydrophilic surface: 100.936

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

MMs02088261
IFLAB-ZINC05259397