MMsINC Database Search


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MMsINC code: MMs02050028

Type: Neutral
Formula: C₂₄H₂₃N₅O

SMILES:

O=C(NCc1nnnn1-c1cc(C)c(cc1)C)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H23N5O/c1-17-13-14-21(15-18(17)2)29-22(26-27-28-29)16-25-24(30)23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,23H,16H2,1-2H3,(H,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.456 kcal/mol

Physical Properties
Molecular Weight: 397.482 g/mol	logS: -5.45095	SlogP: 3.99384	Reactive groups: 0

Topological Properties
Globularity: 0.169094	Sterimol/B1: 2.16928	Sterimol/B2: 3.63147	Sterimol/B3: 6.7219
Sterimol/B4: 9.19518	Sterimol/L: 16.9543

Surface and Volume Properties
Accessible surface: 650.265	Positive charged surface: 335.404	Negative charged surface: 280.282	Volume: 391.75
Hydrophobic surface: 564.107	Hydrophilic surface: 86.158

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.