MMsINC Database Search


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MMsINC code: MMs01070185

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(NCc1ccccc1)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.407 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -6.89434	SlogP: 4.79611	Reactive groups: 0

Topological Properties
Globularity: 0.0400693	Sterimol/B1: 3.30858	Sterimol/B2: 4.60244	Sterimol/B3: 5.46507
Sterimol/B4: 5.64532	Sterimol/L: 21.4739

Surface and Volume Properties
Accessible surface: 701.969	Positive charged surface: 432.002	Negative charged surface: 264.274	Volume: 391
Hydrophobic surface: 632.821	Hydrophilic surface: 69.148

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.