MMsINC Database Search


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MMsINC code: MMs00238632

Type: Neutral
Formula: C₂₄H₂₅N₅O

SMILES:

O=C(Nc1cc2nc(n(c2nc1C)Cc1ccc(cc1)-c1ccccc1)C)NCC

InChI:

InChI=1/C24H25N5O/c1-4-25-24(30)28-21-14-22-23(26-16(21)2)29(17(3)27-22)15-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-14H,4,15H2,1-3H3,(H2,25,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2519 kcal/mol

Physical Properties
Molecular Weight: 399.498 g/mol	logS: -6.54799	SlogP: 5.17124	Reactive groups: 0

Topological Properties
Globularity: 0.0739166	Sterimol/B1: 2.52307	Sterimol/B2: 4.11285	Sterimol/B3: 6.28906
Sterimol/B4: 8.07652	Sterimol/L: 20.8901

Surface and Volume Properties
Accessible surface: 722.414	Positive charged surface: 451.276	Negative charged surface: 258.646	Volume: 398.625
Hydrophobic surface: 600.907	Hydrophilic surface: 121.507

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.