MMsINC Database Search


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MMsINC code: MMs01130144

Type: Neutral
Formula: C₂₃H₃₄N₄O₄

SMILES:

O=C1N(CN(C12CCN(CC2)C(=O)C(C)(C)C)c1ccccc1)CC(=O)NCCOC

InChI:

InChI=1/C23H34N4O4/c1-22(2,3)20(29)25-13-10-23(11-14-25)21(30)26(16-19(28)24-12-15-31-4)17-27(23)18-8-6-5-7-9-18/h5-9H,10-17H2,1-4H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=219.685 kcal/mol

Physical Properties
Molecular Weight: 430.549 g/mol	logS: -2.78005	SlogP: 1.4626	Reactive groups: 0

Topological Properties
Globularity: 0.117702	Sterimol/B1: 2.59562	Sterimol/B2: 3.40702	Sterimol/B3: 5.26995
Sterimol/B4: 9.75725	Sterimol/L: 18.0485

Surface and Volume Properties
Accessible surface: 704.579	Positive charged surface: 527.396	Negative charged surface: 177.183	Volume: 424.875
Hydrophobic surface: 559.639	Hydrophilic surface: 144.94

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.