MMsINC Database Search


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MMsINC code: MMs01154367

Type: Neutral
Formula: C₂₂H₂₈N₄O

SMILES:

O=C(N1Cc2c(nc(nc2N2CCCCC2)-c2ccccc2)CC1)CCC

InChI:

InChI=1/C22H28N4O/c1-2-9-20(27)26-15-12-19-18(16-26)22(25-13-7-4-8-14-25)24-21(23-19)17-10-5-3-6-11-17/h3,5-6,10-11H,2,4,7-9,12-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0889 kcal/mol

Physical Properties
Molecular Weight: 364.493 g/mol	logS: -5.0675	SlogP: 4.08507	Reactive groups: 0

Topological Properties
Globularity: 0.0715204	Sterimol/B1: 2.90167	Sterimol/B2: 4.72937	Sterimol/B3: 5.89198
Sterimol/B4: 8.1462	Sterimol/L: 17.6586

Surface and Volume Properties
Accessible surface: 660.416	Positive charged surface: 478.045	Negative charged surface: 178.059	Volume: 373.125
Hydrophobic surface: 576.44	Hydrophilic surface: 83.976

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.