MMsINC Database Search


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MMsINC code: MMs01019586

Type: Neutral
Formula: C₂₂H₂₄N₄O₂

SMILES:

O=C1N(CCc2ccccc2)C(=Nc2c1cccc2)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C22H24N4O2/c23-20(27)17-11-13-25(14-12-17)22-24-19-9-5-4-8-18(19)21(28)26(22)15-10-16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H2,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.638 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -4.23748	SlogP: 2.56987	Reactive groups: 0

Topological Properties
Globularity: 0.0917833	Sterimol/B1: 3.56682	Sterimol/B2: 3.71149	Sterimol/B3: 3.79986
Sterimol/B4: 10.4443	Sterimol/L: 16.3396

Surface and Volume Properties
Accessible surface: 631.684	Positive charged surface: 393.032	Negative charged surface: 238.652	Volume: 369
Hydrophobic surface: 490.831	Hydrophilic surface: 140.853

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.