MMsINC Database Search


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MMsINC code: MMs02615680

Type: Neutral
Formula: C₂₄H₂₇N₅O₂

SMILES:

O(CC)C(=O)N1CCN(CC1)c1nc(nc(c1)-c1cc(cnc1)-c1ccc(cc1)C)C

InChI:

InChI=1/C24H27N5O2/c1-4-31-24(30)29-11-9-28(10-12-29)23-14-22(26-18(3)27-23)21-13-20(15-25-16-21)19-7-5-17(2)6-8-19/h5-8,13-16H,4,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.879 kcal/mol

Physical Properties
Molecular Weight: 417.513 g/mol	logS: -5.17549	SlogP: 4.10094	Reactive groups: 0

Topological Properties
Globularity: 0.0292798	Sterimol/B1: 2.22398	Sterimol/B2: 2.35405	Sterimol/B3: 5.54574
Sterimol/B4: 8.43786	Sterimol/L: 23.0555

Surface and Volume Properties
Accessible surface: 740.598	Positive charged surface: 520.531	Negative charged surface: 205.656	Volume: 413.5
Hydrophobic surface: 625.975	Hydrophilic surface: 114.623

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.