MMsINC Database Search


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MMsINC code: MMs01349572

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

o1c2c(ncnc2NC2CCN(CC2)Cc2ccccc2)c2c1cccc2

InChI:

InChI=1/C22H22N4O/c1-2-6-16(7-3-1)14-26-12-10-17(11-13-26)25-22-21-20(23-15-24-22)18-8-4-5-9-19(18)27-21/h1-9,15,17H,10-14H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -5.87444	SlogP: 4.7189	Reactive groups: 0

Topological Properties
Globularity: 0.0820552	Sterimol/B1: 2.27983	Sterimol/B2: 3.30871	Sterimol/B3: 5.35776
Sterimol/B4: 6.16332	Sterimol/L: 19.1045

Surface and Volume Properties
Accessible surface: 644.175	Positive charged surface: 441.202	Negative charged surface: 197.287	Volume: 354.125
Hydrophobic surface: 549.26	Hydrophilic surface: 94.915

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: 0

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Ions/Tautomers related molecules

MMs01349573
ENAMINE-ZINC03284034