MMsINC Database Search


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MMsINC code: MMs03462742

Type: Neutral
Formula: C₂₂H₂₄N₄O₂

SMILES:

O=C(C(C)C)c1cccnc1N1CCN(CC1)C(=O)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C22H24N4O2/c1-15(2)20(27)17-7-5-9-23-21(17)25-10-12-26(13-11-25)22(28)19-14-16-6-3-4-8-18(16)24-19/h3-9,14-15,24H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.668 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -3.50736	SlogP: 3.364	Reactive groups: 0

Topological Properties
Globularity: 0.104764	Sterimol/B1: 2.44104	Sterimol/B2: 2.57829	Sterimol/B3: 5.93116
Sterimol/B4: 7.27207	Sterimol/L: 17.3641

Surface and Volume Properties
Accessible surface: 650.553	Positive charged surface: 436.991	Negative charged surface: 207.311	Volume: 368.625
Hydrophobic surface: 537.747	Hydrophilic surface: 112.806

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.