MMsINC Database Search


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MMsINC code: MMs01134424

Type: Neutral
Formula: C₂₂H₃₂N₄O₄

SMILES:

O=C1N(CN(C12CCN(CC2)C(=O)COC)c1ccccc1)CC(=O)NCCCC

InChI:

InChI=1/C22H32N4O4/c1-3-4-12-23-19(27)15-25-17-26(18-8-6-5-7-9-18)22(21(25)29)10-13-24(14-11-22)20(28)16-30-2/h5-9H,3-4,10-17H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.018 kcal/mol

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -3.21158	SlogP: 1.2166	Reactive groups: 0

Topological Properties
Globularity: 0.0545858	Sterimol/B1: 3.04968	Sterimol/B2: 4.28998	Sterimol/B3: 5.32078
Sterimol/B4: 8.82833	Sterimol/L: 20.5163

Surface and Volume Properties
Accessible surface: 726.739	Positive charged surface: 540.292	Negative charged surface: 186.447	Volume: 409.125
Hydrophobic surface: 587.853	Hydrophilic surface: 138.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.