MMsINC Database Search


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MMsINC code: MMs01154946

Type: Neutral
Formula: C₂₂H₂₈N₄O

SMILES:

O=C(N1Cc2c(nc(nc2N2CCC(CC2)C)-c2ccccc2)CC1)CC

InChI:

InChI=1/C22H28N4O/c1-3-20(27)26-14-11-19-18(15-26)22(25-12-9-16(2)10-13-25)24-21(23-19)17-7-5-4-6-8-17/h4-8,16H,3,9-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7255 kcal/mol

Physical Properties
Molecular Weight: 364.493 g/mol	logS: -5.0675	SlogP: 3.94097	Reactive groups: 0

Topological Properties
Globularity: 0.086428	Sterimol/B1: 2.54492	Sterimol/B2: 4.84246	Sterimol/B3: 6.86594
Sterimol/B4: 8.09763	Sterimol/L: 16.4927

Surface and Volume Properties
Accessible surface: 655.933	Positive charged surface: 467.796	Negative charged surface: 182.888	Volume: 374.5
Hydrophobic surface: 552.083	Hydrophilic surface: 103.85

Pharmacophoric Properties
Hydrogen bond donors: 0	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.