MMsINC Database Search


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MMsINC code: MMs01153846

Type: Neutral
Formula: C₂₄H₂₇N₅O₂

SMILES:

O(CC)c1ccc(NC(=O)N2Cc3c(nc(nc3N(C)C)-c3ccccc3)CC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.971 kcal/mol

Physical Properties
Molecular Weight: 417.513 g/mol	logS: -5.63167	SlogP: 4.46487	Reactive groups: 0

Topological Properties
Globularity: 0.0632537	Sterimol/B1: 2.36591	Sterimol/B2: 5.47768	Sterimol/B3: 5.68016
Sterimol/B4: 6.29136	Sterimol/L: 22.0367

Surface and Volume Properties
Accessible surface: 745.458	Positive charged surface: 528.683	Negative charged surface: 211.635	Volume: 411.75
Hydrophobic surface: 659.361	Hydrophilic surface: 86.097

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: no related molecules available.