MMsINC Database Search


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MMsINC code: MMs01808731

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O=C1N(CC)C2(N(C)C(=O)N(C)C2(N1C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H24N4O2/c1-5-25-19(27)24(4)20(16-12-8-6-9-13-16)21(25,17-14-10-7-11-15-17)23(3)18(26)22(20)2/h6-15H,5H2,1-4H3/t20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3647 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -3.46677	SlogP: 3.6999	Reactive groups: 0

Topological Properties
Globularity: 0.595119	Sterimol/B1: 2.57041	Sterimol/B2: 4.30853	Sterimol/B3: 6.34693
Sterimol/B4: 6.71362	Sterimol/L: 10.9788

Surface and Volume Properties
Accessible surface: 542.375	Positive charged surface: 390.376	Negative charged surface: 151.999	Volume: 357.375
Hydrophobic surface: 460.547	Hydrophilic surface: 81.828

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.