MMsINC Database Search


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MMsINC code: MMs00939695

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(NCc1cn(nc1C)C)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C

InChI:

InChI=1/C24H24N4O/c1-15-9-10-18(11-16(15)2)23-12-21(20-7-5-6-8-22(20)26-23)24(29)25-13-19-14-28(4)27-17(19)3/h5-12,14H,13H2,1-4H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.043 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -5.87391	SlogP: 5.11616	Reactive groups: 0

Topological Properties
Globularity: 0.0685715	Sterimol/B1: 2.20689	Sterimol/B2: 3.79873	Sterimol/B3: 4.59154
Sterimol/B4: 12.4656	Sterimol/L: 16.276

Surface and Volume Properties
Accessible surface: 692.428	Positive charged surface: 425.585	Negative charged surface: 256.801	Volume: 389.5
Hydrophobic surface: 603.907	Hydrophilic surface: 88.521

Pharmacophoric Properties
Hydrogen bond donors: 1	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.